2-fluoro-5-[3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;2-fluoro-5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;3-fluoro-5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidine-4-carboxylic acid;3-[3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;(1R,3'R)-3'-methyl-1'-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]spiro[indene-1,4'-piperidine]-4-carboxylic acid;(3R,3'R)-3'-methyl-1'-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]spiro[indene-3,4'-piperidine]-5-carboxylic acid;2-[[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]amino]acetic acid;1-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]imidazole-4-carboxylic acid;1-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]pyrazole-4-carboxylic acid;5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]pyridine-3-carboxylic acid;2-[5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]tetrazol-1-yl]acetic acid

C347H415F39N34O48 — CID 158671595

IUPAC2-fluoro-5-[3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;2-fluoro-5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;3-fluoro-5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidine-4-carboxylic acid;3-[3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;(1R,3'R)-3'-methyl-1'-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]spiro[indene-1,4'-piperidine]-4-carboxylic acid;(3R,3'R)-3'-methyl-1'-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]spiro[indene-3,4'-piperidine]-5-carboxylic acid;2-[[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]amino]acetic acid;1-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]imidazole-4-carboxylic acid;1-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]pyrazole-4-carboxylic acid;5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]pyridine-3-carboxylic acid;2-[5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]tetrazol-1-yl]acetic acid
SMILESCC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N2CCC(NCC(=O)O)CC2)C1.CC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N2CCC(c3cc(F)cc(C(=O)O)c3)CC2)C1.CC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N2CCC(c3ccc(F)c(C(=O)O)c3)CC2)C1.CC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N2CCC(c3cncc(C(=O)O)c3)CC2)C1.CC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N2CCC(c3nnnn3CC(=O)O)CC2)C1.CC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N2CCC(n3cc(C(=O)O)cn3)CC2)C1.CC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N2CCC(n3cnc(C(=O)O)c3)CC2)C1.CC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N2CC[C@@]3(C=Cc4c(C(=O)O)cccc43)[C@@H](C)C2)C1.CC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N2CC[C@@]3(C=Cc4ccc(C(=O)O)cc43)[C@@H](C)C2)C1.CC1CN([C@@H]2CC[C@@](C(=O)N3COc4ccc(C(F)(F)F)cc4C3)(C(C)C)C2)CCC1C(=O)O.CC1CN([C@@H]2CC[C@@](C(=O)N3COc4ccc(C(F)(F)F)cc4C3)(C(C)C)C2)CCC1c1ccc(F)c(C(=O)O)c1.CC1CN([C@@H]2CC[C@@](C(=O)N3COc4ccc(C(F)(F)F)cc4C3)(C(C)C)C2)CCC1c1cccc(C(=O)O)c1
InChIInChI=1S/2C33H37F3N2O4.C31H36F4N2O4.C31H37F3N2O4.2C30H34F4N2O4.C29H34F3N3O4.2C27H33F3N4O4.C26H33F3N6O4.C25H34F3N3O4.C25H33F3N2O4/c1-20(2)32(30(41)38-18-24-14-25(33(34,35)36)6-7-28(24)42-19-38)11-9-26(16-32)37-13-12-31(21(3)17-37)10-8-22-4-5-23(29(39)40)15-27(22)31;1-20(2)32(30(41)38-18-22-15-23(33(34,35)36)7-8-28(22)42-19-38)11-9-24(16-32)37-14-13-31(21(3)17-37)12-10-25-26(29(39)40)5-4-6-27(25)31;1-18(2)30(29(40)37-16-21-12-22(31(33,34)35)5-7-27(21)41-17-37)10-8-23(14-30)36-11-9-24(19(3)15-36)20-4-6-26(32)25(13-20)28(38)39;1-19(2)30(29(39)36-17-23-14-24(31(32,33)34)7-8-27(23)40-18-36)11-9-25(15-30)35-12-10-26(20(3)16-35)21-5-4-6-22(13-21)28(37)38;1-18(2)29(28(39)36-16-21-13-22(30(32,33)34)4-6-26(21)40-17-36)10-7-23(15-29)35-11-8-19(9-12-35)20-3-5-25(31)24(14-20)27(37)38;1-18(2)29(28(39)36-16-22-12-23(30(32,33)34)3-4-26(22)40-17-36)8-5-25(15-29)35-9-6-19(7-10-35)20-11-21(27(37)38)14-24(31)13-20;1-18(2)28(27(38)35-16-22-12-23(29(30,31)32)3-4-25(22)39-17-35)8-5-24(13-28)34-9-6-19(7-10-34)20-11-21(26(36)37)15-33-14-20;1-17(2)26(25(37)33-14-18-11-20(27(28,29)30)3-4-23(18)38-16-33)8-5-22(12-26)32-9-6-21(7-10-32)34-15-19(13-31-34)24(35)36;1-17(2)26(25(37)34-13-18-11-19(27(28,29)30)3-4-23(18)38-16-34)8-5-21(12-26)32-9-6-20(7-10-32)33-14-22(24(35)36)31-15-33;1-16(2)25(24(38)34-13-18-11-19(26(27,28)29)3-4-21(18)39-15-34)8-5-20(12-25)33-9-6-17(7-10-33)23-30-31-32-35(23)14-22(36)37;1-16(2)24(8-5-20(12-24)30-9-6-19(7-10-30)29-13-22(32)33)23(34)31-14-17-11-18(25(26,27)28)3-4-21(17)35-15-31;1-15(2)24(8-6-19(11-24)29-9-7-20(22(31)32)16(3)12-29)23(33)30-13-17-10-18(25(26,27)28)4-5-21(17)34-14-30/h4-8,10,14-15,20-21,26H,9,11-13,16-19H2,1-3H3,(H,39,40);4-8,10,12,15,20-21,24H,9,11,13-14,16-19H2,1-3H3,(H,39,40);4-7,12-13,18-19,23-24H,8-11,14-17H2,1-3H3,(H,38,39);4-8,13-14,19-20,25-26H,9-12,15-18H2,1-3H3,(H,37,38);3-6,13-14,18-19,23H,7-12,15-17H2,1-2H3,(H,37,38);3-4,11-14,18-19,25H,5-10,15-17H2,1-2H3,(H,37,38);3-4,11-12,14-15,18-19,24H,5-10,13,16-17H2,1-2H3,(H,36,37);3-4,11,13,15,17,21-22H,5-10,12,14,16H2,1-2H3,(H,35,36);3-4,11,14-15,17,20-21H,5-10,12-13,16H2,1-2H3,(H,35,36);3-4,11,16-17,20H,5-10,12-15H2,1-2H3,(H,36,37);3-4,11,16,19-20,29H,5-10,12-15H2,1-2H3,(H,32,33);4-5,10,15-16,19-20H,6-9,11-14H2,1-3H3,(H,31,32)/t21-,26+,31-,32-;21-,24+,31-,32-;19?,23-,24?,30+;20?,25-,26?,30+;23-,29+;25-,29+;24-,28+;22-,26+;21-,26+;20-,25+;20-,24+;16?,19-,20?,24+/m001111111111/s1
InChIKeyIEADSGLFSIXRCW-PDWHTTPTSA-N
MW6571.25 g/mol
LogP65.74
Rot. Bonds59

About 2-fluoro-5-[3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;2-fluoro-5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;3-fluoro-5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidine-4-carboxylic acid;3-[3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;(1R,3'R)-3'-methyl-1'-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]spiro[indene-1,4'-piperidine]-4-carboxylic acid;(3R,3'R)-3'-methyl-1'-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]spiro[indene-3,4'-piperidine]-5-carboxylic acid;2-[[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]amino]acetic acid;1-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]imidazole-4-carboxylic acid;1-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]pyrazole-4-carboxylic acid;5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]pyridine-3-carboxylic acid;2-[5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]tetrazol-1-yl]acetic acid

2-fluoro-5-[3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;2-fluoro-5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;3-fluoro-5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidine-4-carboxylic acid;3-[3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;(1R,3'R)-3'-methyl-1'-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]spiro[indene-1,4'-piperidine]-4-carboxylic acid;(3R,3'R)-3'-methyl-1'-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]spiro[indene-3,4'-piperidine]-5-carboxylic acid;2-[[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]amino]acetic acid;1-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]imidazole-4-carboxylic acid;1-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]pyrazole-4-carboxylic acid;5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]pyridine-3-carboxylic acid;2-[5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]tetrazol-1-yl]acetic acid (PubChem CID 158671595) has the molecular formula C347H415F39N34O48 and a molecular weight of 6571.25 g/mol. Its IUPAC name is 2-fluoro-5-[3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;2-fluoro-5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;3-fluoro-5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidine-4-carboxylic acid;3-[3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;(1R,3'R)-3'-methyl-1'-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]spiro[indene-1,4'-piperidine]-4-carboxylic acid;(3R,3'R)-3'-methyl-1'-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]spiro[indene-3,4'-piperidine]-5-carboxylic acid;2-[[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]amino]acetic acid;1-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]imidazole-4-carboxylic acid;1-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]pyrazole-4-carboxylic acid;5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]pyridine-3-carboxylic acid;2-[5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]tetrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-fluoro-5-[3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;2-fluoro-5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;3-fluoro-5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidine-4-carboxylic acid;3-[3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;(1R,3'R)-3'-methyl-1'-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]spiro[indene-1,4'-piperidine]-4-carboxylic acid;(3R,3'R)-3'-methyl-1'-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]spiro[indene-3,4'-piperidine]-5-carboxylic acid;2-[[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]amino]acetic acid;1-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]imidazole-4-carboxylic acid;1-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]pyrazole-4-carboxylic acid;5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]pyridine-3-carboxylic acid;2-[5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]tetrazol-1-yl]acetic acid
PubChem CID158671595
Molecular FormulaC347H415F39N34O48
Molecular Weight6571.25 g/mol
Exact Mass6567.05
IUPAC Name2-fluoro-5-[3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;2-fluoro-5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;3-fluoro-5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidine-4-carboxylic acid;3-[3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;(1R,3'R)-3'-methyl-1'-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]spiro[indene-1,4'-piperidine]-4-carboxylic acid;(3R,3'R)-3'-methyl-1'-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]spiro[indene-3,4'-piperidine]-5-carboxylic acid;2-[[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]amino]acetic acid;1-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]imidazole-4-carboxylic acid;1-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]pyrazole-4-carboxylic acid;5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]pyridine-3-carboxylic acid;2-[5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]tetrazol-1-yl]acetic acid
SMILESCC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N2CCC(NCC(=O)O)CC2)C1.CC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N2CCC(c3cc(F)cc(C(=O)O)c3)CC2)C1.CC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N2CCC(c3ccc(F)c(C(=O)O)c3)CC2)C1.CC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N2CCC(c3cncc(C(=O)O)c3)CC2)C1.CC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N2CCC(c3nnnn3CC(=O)O)CC2)C1.CC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N2CCC(n3cc(C(=O)O)cn3)CC2)C1.CC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N2CCC(n3cnc(C(=O)O)c3)CC2)C1.CC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N2CC[C@@]3(C=Cc4c(C(=O)O)cccc43)[C@@H](C)C2)C1.CC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N2CC[C@@]3(C=Cc4ccc(C(=O)O)cc43)[C@@H](C)C2)C1.CC1CN([C@@H]2CC[C@@](C(=O)N3COc4ccc(C(F)(F)F)cc4C3)(C(C)C)C2)CCC1C(=O)O.CC1CN([C@@H]2CC[C@@](C(=O)N3COc4ccc(C(F)(F)F)cc4C3)(C(C)C)C2)CCC1c1ccc(F)c(C(=O)O)c1.CC1CN([C@@H]2CC[C@@](C(=O)N3COc4ccc(C(F)(F)F)cc4C3)(C(C)C)C2)CCC1c1cccc(C(=O)O)c1
InChIInChI=1S/2C33H37F3N2O4.C31H36F4N2O4.C31H37F3N2O4.2C30H34F4N2O4.C29H34F3N3O4.2C27H33F3N4O4.C26H33F3N6O4.C25H34F3N3O4.C25H33F3N2O4/c1-20(2)32(30(41)38-18-24-14-25(33(34,35)36)6-7-28(24)42-19-38)11-9-26(16-32)37-13-12-31(21(3)17-37)10-8-22-4-5-23(29(39)40)15-27(22)31;1-20(2)32(30(41)38-18-22-15-23(33(34,35)36)7-8-28(22)42-19-38)11-9-24(16-32)37-14-13-31(21(3)17-37)12-10-25-26(29(39)40)5-4-6-27(25)31;1-18(2)30(29(40)37-16-21-12-22(31(33,34)35)5-7-27(21)41-17-37)10-8-23(14-30)36-11-9-24(19(3)15-36)20-4-6-26(32)25(13-20)28(38)39;1-19(2)30(29(39)36-17-23-14-24(31(32,33)34)7-8-27(23)40-18-36)11-9-25(15-30)35-12-10-26(20(3)16-35)21-5-4-6-22(13-21)28(37)38;1-18(2)29(28(39)36-16-21-13-22(30(32,33)34)4-6-26(21)40-17-36)10-7-23(15-29)35-11-8-19(9-12-35)20-3-5-25(31)24(14-20)27(37)38;1-18(2)29(28(39)36-16-22-12-23(30(32,33)34)3-4-26(22)40-17-36)8-5-25(15-29)35-9-6-19(7-10-35)20-11-21(27(37)38)14-24(31)13-20;1-18(2)28(27(38)35-16-22-12-23(29(30,31)32)3-4-25(22)39-17-35)8-5-24(13-28)34-9-6-19(7-10-34)20-11-21(26(36)37)15-33-14-20;1-17(2)26(25(37)33-14-18-11-20(27(28,29)30)3-4-23(18)38-16-33)8-5-22(12-26)32-9-6-21(7-10-32)34-15-19(13-31-34)24(35)36;1-17(2)26(25(37)34-13-18-11-19(27(28,29)30)3-4-23(18)38-16-34)8-5-21(12-26)32-9-6-20(7-10-32)33-14-22(24(35)36)31-15-33;1-16(2)25(24(38)34-13-18-11-19(26(27,28)29)3-4-21(18)39-15-34)8-5-20(12-25)33-9-6-17(7-10-33)23-30-31-32-35(23)14-22(36)37;1-16(2)24(8-5-20(12-24)30-9-6-19(7-10-30)29-13-22(32)33)23(34)31-14-17-11-18(25(26,27)28)3-4-21(17)35-15-31;1-15(2)24(8-6-19(11-24)29-9-7-20(22(31)32)16(3)12-29)23(33)30-13-17-10-18(25(26,27)28)4-5-21(17)34-14-30/h4-8,10,14-15,20-21,26H,9,11-13,16-19H2,1-3H3,(H,39,40);4-8,10,12,15,20-21,24H,9,11,13-14,16-19H2,1-3H3,(H,39,40);4-7,12-13,18-19,23-24H,8-11,14-17H2,1-3H3,(H,38,39);4-8,13-14,19-20,25-26H,9-12,15-18H2,1-3H3,(H,37,38);3-6,13-14,18-19,23H,7-12,15-17H2,1-2H3,(H,37,38);3-4,11-14,18-19,25H,5-10,15-17H2,1-2H3,(H,37,38);3-4,11-12,14-15,18-19,24H,5-10,13,16-17H2,1-2H3,(H,36,37);3-4,11,13,15,17,21-22H,5-10,12,14,16H2,1-2H3,(H,35,36);3-4,11,14-15,17,20-21H,5-10,12-13,16H2,1-2H3,(H,35,36);3-4,11,16-17,20H,5-10,12-15H2,1-2H3,(H,36,37);3-4,11,16,19-20,29H,5-10,12-15H2,1-2H3,(H,32,33);4-5,10,15-16,19-20H,6-9,11-14H2,1-3H3,(H,31,32)/t21-,26+,31-,32-;21-,24+,31-,32-;19?,23-,24?,30+;20?,25-,26?,30+;23-,29+;25-,29+;24-,28+;22-,26+;21-,26+;20-,25+;20-,24+;16?,19-,20?,24+/m001111111111/s1
InChIKeyIEADSGLFSIXRCW-PDWHTTPTSA-N
XLogP65.74
TPSA945.12 Ų
H-Bond Donors13
H-Bond Acceptors58
Rotatable Bonds59
Heavy Atoms468
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5006571.25
LogP ≤ 565.74
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1058

Analyze 2-fluoro-5-[3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;2-fluoro-5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;3-fluoro-5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidine-4-carboxylic acid;3-[3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;(1R,3'R)-3'-methyl-1'-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]spiro[indene-1,4'-piperidine]-4-carboxylic acid;(3R,3'R)-3'-methyl-1'-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]spiro[indene-3,4'-piperidine]-5-carboxylic acid;2-[[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]amino]acetic acid;1-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]imidazole-4-carboxylic acid;1-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]pyrazole-4-carboxylic acid;5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]pyridine-3-carboxylic acid;2-[5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]tetrazol-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;2-fluoro-5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;3-fluoro-5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidine-4-carboxylic acid;3-[3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;(1R,3'R)-3'-methyl-1'-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]spiro[indene-1,4'-piperidine]-4-carboxylic acid;(3R,3'R)-3'-methyl-1'-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]spiro[indene-3,4'-piperidine]-5-carboxylic acid;2-[[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]amino]acetic acid;1-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]imidazole-4-carboxylic acid;1-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]pyrazole-4-carboxylic acid;5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]pyridine-3-carboxylic acid;2-[5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]tetrazol-1-yl]acetic acid?
The IUPAC name of 2-fluoro-5-[3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;2-fluoro-5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;3-fluoro-5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidine-4-carboxylic acid;3-[3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;(1R,3'R)-3'-methyl-1'-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]spiro[indene-1,4'-piperidine]-4-carboxylic acid;(3R,3'R)-3'-methyl-1'-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]spiro[indene-3,4'-piperidine]-5-carboxylic acid;2-[[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]amino]acetic acid;1-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]imidazole-4-carboxylic acid;1-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]pyrazole-4-carboxylic acid;5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]pyridine-3-carboxylic acid;2-[5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]tetrazol-1-yl]acetic acid (CID 158671595) is 2-fluoro-5-[3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;2-fluoro-5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;3-fluoro-5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidine-4-carboxylic acid;3-[3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;(1R,3'R)-3'-methyl-1'-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]spiro[indene-1,4'-piperidine]-4-carboxylic acid;(3R,3'R)-3'-methyl-1'-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]spiro[indene-3,4'-piperidine]-5-carboxylic acid;2-[[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]amino]acetic acid;1-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]imidazole-4-carboxylic acid;1-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]pyrazole-4-carboxylic acid;5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]pyridine-3-carboxylic acid;2-[5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]tetrazol-1-yl]acetic acid.
What is the SMILES notation for 2-fluoro-5-[3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;2-fluoro-5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;3-fluoro-5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidine-4-carboxylic acid;3-[3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;(1R,3'R)-3'-methyl-1'-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]spiro[indene-1,4'-piperidine]-4-carboxylic acid;(3R,3'R)-3'-methyl-1'-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]spiro[indene-3,4'-piperidine]-5-carboxylic acid;2-[[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]amino]acetic acid;1-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]imidazole-4-carboxylic acid;1-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]pyrazole-4-carboxylic acid;5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]pyridine-3-carboxylic acid;2-[5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]tetrazol-1-yl]acetic acid?
The canonical SMILES for 2-fluoro-5-[3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;2-fluoro-5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;3-fluoro-5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidine-4-carboxylic acid;3-[3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;(1R,3'R)-3'-methyl-1'-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]spiro[indene-1,4'-piperidine]-4-carboxylic acid;(3R,3'R)-3'-methyl-1'-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]spiro[indene-3,4'-piperidine]-5-carboxylic acid;2-[[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]amino]acetic acid;1-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]imidazole-4-carboxylic acid;1-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]pyrazole-4-carboxylic acid;5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]pyridine-3-carboxylic acid;2-[5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]tetrazol-1-yl]acetic acid is CC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N2CCC(NCC(=O)O)CC2)C1.CC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N2CCC(c3cc(F)cc(C(=O)O)c3)CC2)C1.CC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N2CCC(c3ccc(F)c(C(=O)O)c3)CC2)C1.CC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N2CCC(c3cncc(C(=O)O)c3)CC2)C1.CC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N2CCC(c3nnnn3CC(=O)O)CC2)C1.CC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N2CCC(n3cc(C(=O)O)cn3)CC2)C1.CC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N2CCC(n3cnc(C(=O)O)c3)CC2)C1.CC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N2CC[C@@]3(C=Cc4c(C(=O)O)cccc43)[C@@H](C)C2)C1.CC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N2CC[C@@]3(C=Cc4ccc(C(=O)O)cc43)[C@@H](C)C2)C1.CC1CN([C@@H]2CC[C@@](C(=O)N3COc4ccc(C(F)(F)F)cc4C3)(C(C)C)C2)CCC1C(=O)O.CC1CN([C@@H]2CC[C@@](C(=O)N3COc4ccc(C(F)(F)F)cc4C3)(C(C)C)C2)CCC1c1ccc(F)c(C(=O)O)c1.CC1CN([C@@H]2CC[C@@](C(=O)N3COc4ccc(C(F)(F)F)cc4C3)(C(C)C)C2)CCC1c1cccc(C(=O)O)c1.
What is the InChIKey of 2-fluoro-5-[3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;2-fluoro-5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;3-fluoro-5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidine-4-carboxylic acid;3-[3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;(1R,3'R)-3'-methyl-1'-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]spiro[indene-1,4'-piperidine]-4-carboxylic acid;(3R,3'R)-3'-methyl-1'-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]spiro[indene-3,4'-piperidine]-5-carboxylic acid;2-[[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]amino]acetic acid;1-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]imidazole-4-carboxylic acid;1-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]pyrazole-4-carboxylic acid;5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]pyridine-3-carboxylic acid;2-[5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]tetrazol-1-yl]acetic acid?
The InChIKey is IEADSGLFSIXRCW-PDWHTTPTSA-N. The full InChI is InChI=1S/2C33H37F3N2O4.C31H36F4N2O4.C31H37F3N2O4.2C30H34F4N2O4.C29H34F3N3O4.2C27H33F3N4O4.C26H33F3N6O4.C25H34F3N3O4.C25H33F3N2O4/c1-20(2)32(30(41)38-18-24-14-25(33(34,35)36)6-7-28(24)42-19-38)11-9-26(16-32)37-13-12-31(21(3)17-37)10-8-22-4-5-23(29(39)40)15-27(22)31;1-20(2)32(30(41)38-18-22-15-23(33(34,35)36)7-8-28(22)42-19-38)11-9-24(16-32)37-14-13-31(21(3)17-37)12-10-25-26(29(39)40)5-4-6-27(25)31;1-18(2)30(29(40)37-16-21-12-22(31(33,34)35)5-7-27(21)41-17-37)10-8-23(14-30)36-11-9-24(19(3)15-36)20-4-6-26(32)25(13-20)28(38)39;1-19(2)30(29(39)36-17-23-14-24(31(32,33)34)7-8-27(23)40-18-36)11-9-25(15-30)35-12-10-26(20(3)16-35)21-5-4-6-22(13-21)28(37)38;1-18(2)29(28(39)36-16-21-13-22(30(32,33)34)4-6-26(21)40-17-36)10-7-23(15-29)35-11-8-19(9-12-35)20-3-5-25(31)24(14-20)27(37)38;1-18(2)29(28(39)36-16-22-12-23(30(32,33)34)3-4-26(22)40-17-36)8-5-25(15-29)35-9-6-19(7-10-35)20-11-21(27(37)38)14-24(31)13-20;1-18(2)28(27(38)35-16-22-12-23(29(30,31)32)3-4-25(22)39-17-35)8-5-24(13-28)34-9-6-19(7-10-34)20-11-21(26(36)37)15-33-14-20;1-17(2)26(25(37)33-14-18-11-20(27(28,29)30)3-4-23(18)38-16-33)8-5-22(12-26)32-9-6-21(7-10-32)34-15-19(13-31-34)24(35)36;1-17(2)26(25(37)34-13-18-11-19(27(28,29)30)3-4-23(18)38-16-34)8-5-21(12-26)32-9-6-20(7-10-32)33-14-22(24(35)36)31-15-33;1-16(2)25(24(38)34-13-18-11-19(26(27,28)29)3-4-21(18)39-15-34)8-5-20(12-25)33-9-6-17(7-10-33)23-30-31-32-35(23)14-22(36)37;1-16(2)24(8-5-20(12-24)30-9-6-19(7-10-30)29-13-22(32)33)23(34)31-14-17-11-18(25(26,27)28)3-4-21(17)35-15-31;1-15(2)24(8-6-19(11-24)29-9-7-20(22(31)32)16(3)12-29)23(33)30-13-17-10-18(25(26,27)28)4-5-21(17)34-14-30/h4-8,10,14-15,20-21,26H,9,11-13,16-19H2,1-3H3,(H,39,40);4-8,10,12,15,20-21,24H,9,11,13-14,16-19H2,1-3H3,(H,39,40);4-7,12-13,18-19,23-24H,8-11,14-17H2,1-3H3,(H,38,39);4-8,13-14,19-20,25-26H,9-12,15-18H2,1-3H3,(H,37,38);3-6,13-14,18-19,23H,7-12,15-17H2,1-2H3,(H,37,38);3-4,11-14,18-19,25H,5-10,15-17H2,1-2H3,(H,37,38);3-4,11-12,14-15,18-19,24H,5-10,13,16-17H2,1-2H3,(H,36,37);3-4,11,13,15,17,21-22H,5-10,12,14,16H2,1-2H3,(H,35,36);3-4,11,14-15,17,20-21H,5-10,12-13,16H2,1-2H3,(H,35,36);3-4,11,16-17,20H,5-10,12-15H2,1-2H3,(H,36,37);3-4,11,16,19-20,29H,5-10,12-15H2,1-2H3,(H,32,33);4-5,10,15-16,19-20H,6-9,11-14H2,1-3H3,(H,31,32)/t21-,26+,31-,32-;21-,24+,31-,32-;19?,23-,24?,30+;20?,25-,26?,30+;23-,29+;25-,29+;24-,28+;22-,26+;21-,26+;20-,25+;20-,24+;16?,19-,20?,24+/m001111111111/s1.
What are the key properties of 2-fluoro-5-[3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;2-fluoro-5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;3-fluoro-5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidine-4-carboxylic acid;3-[3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;(1R,3'R)-3'-methyl-1'-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]spiro[indene-1,4'-piperidine]-4-carboxylic acid;(3R,3'R)-3'-methyl-1'-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]spiro[indene-3,4'-piperidine]-5-carboxylic acid;2-[[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]amino]acetic acid;1-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]imidazole-4-carboxylic acid;1-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]pyrazole-4-carboxylic acid;5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]pyridine-3-carboxylic acid;2-[5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]tetrazol-1-yl]acetic acid?
2-fluoro-5-[3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;2-fluoro-5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;3-fluoro-5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidine-4-carboxylic acid;3-[3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;(1R,3'R)-3'-methyl-1'-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]spiro[indene-1,4'-piperidine]-4-carboxylic acid;(3R,3'R)-3'-methyl-1'-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]spiro[indene-3,4'-piperidine]-5-carboxylic acid;2-[[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]amino]acetic acid;1-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]imidazole-4-carboxylic acid;1-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]pyrazole-4-carboxylic acid;5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]pyridine-3-carboxylic acid;2-[5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]tetrazol-1-yl]acetic acid has a molecular weight of 6571.25 g/mol, XLogP of 65.74, 59 rotatable bonds, 13 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;2-fluoro-5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;3-fluoro-5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidine-4-carboxylic acid;3-[3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid;(1R,3'R)-3'-methyl-1'-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]spiro[indene-1,4'-piperidine]-4-carboxylic acid;(3R,3'R)-3'-methyl-1'-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]spiro[indene-3,4'-piperidine]-5-carboxylic acid;2-[[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]amino]acetic acid;1-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]imidazole-4-carboxylic acid;1-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]pyrazole-4-carboxylic acid;5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]pyridine-3-carboxylic acid;2-[5-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]tetrazol-1-yl]acetic acid is sourced from PubChem (CID 158671595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).