N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-spiro[indene-1,4'-piperidine]-1'-yloxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-2-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;2-[(3R)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-4-(4-fluorophenyl)piperidin-3-yl]acetic acid;2-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-5-fluorobenzoic acid;4-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]pyridine-2-carboxylic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4S)-4-hydroxy-4-methyl-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-spiro[indene-1,4'-piperidine]-1'-yl-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide

C235H257F36N19O31 — CID 159816218

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-spiro[indene-1,4'-piperidine]-1'-yloxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-2-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;2-[(3R)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-4-(4-fluorophenyl)piperidin-3-yl]acetic acid;2-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-5-fluorobenzoic acid;4-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]pyridine-2-carboxylic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4S)-4-hydroxy-4-methyl-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-spiro[indene-1,4'-piperidine]-1'-yl-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide
SMILESCOc1c(F)cc(C(F)(F)F)cc1CNC(=O)[C@@]1(C2CC2)CC[C@@H](N2CCC(c3ccc(F)c(C(=O)O)c3)CC2)CO1.C[C@@]1(O)CN(C(=O)[C@@]2(C3CC3)CC[C@@H](N3CCC(c4ccc(F)c(C(=O)O)c4)CC3)CO2)Cc2cc(C(F)(F)F)ccc21.C[C@H]1CN([C@@H]2CC[C@@](C(=O)N3CCOc4ccc(C(F)(F)F)cc4C3)(C3CC3)OC2)CCN1c1ccc(F)c(C(=O)O)c1.C[C@H]1CN([C@@H]2CC[C@@](C(=O)NCc3cc(F)cc(C(F)(F)F)c3)(C3CC3)OC2)CCN1c1ccc(F)cc1C(=O)O.O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCC(N2CCC3(C=Cc4ccccc43)CC2)CO1.O=C(NCc1cccc(C(F)(F)F)c1)C1CCC(N2CCC3(C=Cc4ccccc43)CC2)CO1.O=C(O)C[C@H]1CN([C@@H]2CC[C@@](C(=O)NCc3cc(F)cc(C(F)(F)F)c3)(C3CC3)OC2)CCC1c1ccc(F)cc1.O=C(O)c1cc(C2CCN([C@@H]3CC[C@@](C(=O)NCc4cc(F)cc(C(F)(F)F)c4)(C4CC4)OC3)CC2)ccn1
InChIInChI=1S/C32H36F4N2O5.C31H35F4N3O5.C30H33F5N2O5.C30H33F5N2O4.C29H32F5N3O4.C28H28F6N2O2.C28H31F4N3O4.C27H29F3N2O2/c1-30(42)18-38(16-21-14-23(32(34,35)36)5-6-26(21)30)29(41)31(22-3-4-22)11-8-24(17-43-31)37-12-9-19(10-13-37)20-2-7-27(33)25(15-20)28(39)40;1-19-16-36(10-11-38(19)23-5-6-26(32)25(15-23)28(39)40)24-8-9-30(43-18-24,21-2-3-21)29(41)37-12-13-42-27-7-4-22(31(33,34)35)14-20(27)17-37;1-41-26-19(12-21(14-25(26)32)30(33,34)35)15-36-28(40)29(20-3-4-20)9-6-22(16-42-29)37-10-7-17(8-11-37)18-2-5-24(31)23(13-18)27(38)39;31-23-5-1-19(2-6-23)26-8-10-37(16-20(26)13-27(38)39)25-7-9-29(41-17-25,21-3-4-21)28(40)36-15-18-11-22(30(33,34)35)14-24(32)12-18;1-17-15-36(8-9-37(17)25-5-4-21(30)13-24(25)26(38)39)23-6-7-28(41-16-23,19-2-3-19)27(40)35-14-18-10-20(29(32,33)34)12-22(31)11-18;29-27(30,31)20-13-18(14-21(15-20)28(32,33)34)16-35-25(37)24-6-5-22(17-38-24)36-11-9-26(10-12-36)8-7-19-3-1-2-4-23(19)26;29-22-12-17(11-21(14-22)28(30,31)32)15-34-26(38)27(20-1-2-20)7-3-23(16-39-27)35-9-5-18(6-10-35)19-4-8-33-24(13-19)25(36)37;28-27(29,30)21-6-3-4-19(16-21)17-31-25(33)24-9-8-22(18-34-24)32-14-12-26(13-15-32)11-10-20-5-1-2-7-23(20)26/h2,5-7,14-15,19,22,24,42H,3-4,8-13,16-18H2,1H3,(H,39,40);4-7,14-15,19,21,24H,2-3,8-13,16-18H2,1H3,(H,39,40);2,5,12-14,17,20,22H,3-4,6-11,15-16H2,1H3,(H,36,40)(H,38,39);1-2,5-6,11-12,14,20-21,25-26H,3-4,7-10,13,15-17H2,(H,36,40)(H,38,39);4-5,10-13,17,19,23H,2-3,6-9,14-16H2,1H3,(H,35,40)(H,38,39);1-4,7-8,13-15,22,24H,5-6,9-12,16-17H2,(H,35,37);4,8,11-14,18,20,23H,1-3,5-7,9-10,15-16H2,(H,34,38)(H,36,37);1-7,10-11,16,22,24H,8-9,12-15,17-18H2,(H,31,33)/t24-,30-,31+;19-,24+,30-;22-,29+;20-,25+,26?,29-;17-,23+,28-;;23-,27+;/m10100.1./s1
InChIKeyNLQPARRJLALGSU-SDWVGIILSA-N
MW4527.67 g/mol
LogP41.60
Rot. Bonds48

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-spiro[indene-1,4'-piperidine]-1'-yloxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-2-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;2-[(3R)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-4-(4-fluorophenyl)piperidin-3-yl]acetic acid;2-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-5-fluorobenzoic acid;4-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]pyridine-2-carboxylic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4S)-4-hydroxy-4-methyl-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-spiro[indene-1,4'-piperidine]-1'-yl-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-spiro[indene-1,4'-piperidine]-1'-yloxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-2-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;2-[(3R)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-4-(4-fluorophenyl)piperidin-3-yl]acetic acid;2-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-5-fluorobenzoic acid;4-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]pyridine-2-carboxylic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4S)-4-hydroxy-4-methyl-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-spiro[indene-1,4'-piperidine]-1'-yl-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide (PubChem CID 159816218) has the molecular formula C235H257F36N19O31 and a molecular weight of 4527.67 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-spiro[indene-1,4'-piperidine]-1'-yloxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-2-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;2-[(3R)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-4-(4-fluorophenyl)piperidin-3-yl]acetic acid;2-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-5-fluorobenzoic acid;4-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]pyridine-2-carboxylic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4S)-4-hydroxy-4-methyl-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-spiro[indene-1,4'-piperidine]-1'-yl-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-spiro[indene-1,4'-piperidine]-1'-yloxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-2-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;2-[(3R)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-4-(4-fluorophenyl)piperidin-3-yl]acetic acid;2-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-5-fluorobenzoic acid;4-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]pyridine-2-carboxylic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4S)-4-hydroxy-4-methyl-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-spiro[indene-1,4'-piperidine]-1'-yl-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide
PubChem CID159816218
Molecular FormulaC235H257F36N19O31
Molecular Weight4527.67 g/mol
Exact Mass4524.85
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-spiro[indene-1,4'-piperidine]-1'-yloxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-2-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;2-[(3R)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-4-(4-fluorophenyl)piperidin-3-yl]acetic acid;2-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-5-fluorobenzoic acid;4-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]pyridine-2-carboxylic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4S)-4-hydroxy-4-methyl-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-spiro[indene-1,4'-piperidine]-1'-yl-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide
SMILESCOc1c(F)cc(C(F)(F)F)cc1CNC(=O)[C@@]1(C2CC2)CC[C@@H](N2CCC(c3ccc(F)c(C(=O)O)c3)CC2)CO1.C[C@@]1(O)CN(C(=O)[C@@]2(C3CC3)CC[C@@H](N3CCC(c4ccc(F)c(C(=O)O)c4)CC3)CO2)Cc2cc(C(F)(F)F)ccc21.C[C@H]1CN([C@@H]2CC[C@@](C(=O)N3CCOc4ccc(C(F)(F)F)cc4C3)(C3CC3)OC2)CCN1c1ccc(F)c(C(=O)O)c1.C[C@H]1CN([C@@H]2CC[C@@](C(=O)NCc3cc(F)cc(C(F)(F)F)c3)(C3CC3)OC2)CCN1c1ccc(F)cc1C(=O)O.O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCC(N2CCC3(C=Cc4ccccc43)CC2)CO1.O=C(NCc1cccc(C(F)(F)F)c1)C1CCC(N2CCC3(C=Cc4ccccc43)CC2)CO1.O=C(O)C[C@H]1CN([C@@H]2CC[C@@](C(=O)NCc3cc(F)cc(C(F)(F)F)c3)(C3CC3)OC2)CCC1c1ccc(F)cc1.O=C(O)c1cc(C2CCN([C@@H]3CC[C@@](C(=O)NCc4cc(F)cc(C(F)(F)F)c4)(C4CC4)OC3)CC2)ccn1
InChIInChI=1S/C32H36F4N2O5.C31H35F4N3O5.C30H33F5N2O5.C30H33F5N2O4.C29H32F5N3O4.C28H28F6N2O2.C28H31F4N3O4.C27H29F3N2O2/c1-30(42)18-38(16-21-14-23(32(34,35)36)5-6-26(21)30)29(41)31(22-3-4-22)11-8-24(17-43-31)37-12-9-19(10-13-37)20-2-7-27(33)25(15-20)28(39)40;1-19-16-36(10-11-38(19)23-5-6-26(32)25(15-23)28(39)40)24-8-9-30(43-18-24,21-2-3-21)29(41)37-12-13-42-27-7-4-22(31(33,34)35)14-20(27)17-37;1-41-26-19(12-21(14-25(26)32)30(33,34)35)15-36-28(40)29(20-3-4-20)9-6-22(16-42-29)37-10-7-17(8-11-37)18-2-5-24(31)23(13-18)27(38)39;31-23-5-1-19(2-6-23)26-8-10-37(16-20(26)13-27(38)39)25-7-9-29(41-17-25,21-3-4-21)28(40)36-15-18-11-22(30(33,34)35)14-24(32)12-18;1-17-15-36(8-9-37(17)25-5-4-21(30)13-24(25)26(38)39)23-6-7-28(41-16-23,19-2-3-19)27(40)35-14-18-10-20(29(32,33)34)12-22(31)11-18;29-27(30,31)20-13-18(14-21(15-20)28(32,33)34)16-35-25(37)24-6-5-22(17-38-24)36-11-9-26(10-12-36)8-7-19-3-1-2-4-23(19)26;29-22-12-17(11-21(14-22)28(30,31)32)15-34-26(38)27(20-1-2-20)7-3-23(16-39-27)35-9-5-18(6-10-35)19-4-8-33-24(13-19)25(36)37;28-27(29,30)21-6-3-4-19(16-21)17-31-25(33)24-9-8-22(18-34-24)32-14-12-26(13-15-32)11-10-20-5-1-2-7-23(20)26/h2,5-7,14-15,19,22,24,42H,3-4,8-13,16-18H2,1H3,(H,39,40);4-7,14-15,19,21,24H,2-3,8-13,16-18H2,1H3,(H,39,40);2,5,12-14,17,20,22H,3-4,6-11,15-16H2,1H3,(H,36,40)(H,38,39);1-2,5-6,11-12,14,20-21,25-26H,3-4,7-10,13,15-17H2,(H,36,40)(H,38,39);4-5,10-13,17,19,23H,2-3,6-9,14-16H2,1H3,(H,35,40)(H,38,39);1-4,7-8,13-15,22,24H,5-6,9-12,16-17H2,(H,35,37);4,8,11-14,18,20,23H,1-3,5-7,9-10,15-16H2,(H,34,38)(H,36,37);1-7,10-11,16,22,24H,8-9,12-15,17-18H2,(H,31,33)/t24-,30-,31+;19-,24+,30-;22-,29+;20-,25+,26?,29-;17-,23+,28-;;23-,27+;/m10100.1./s1
InChIKeyNLQPARRJLALGSU-SDWVGIILSA-N
XLogP41.60
TPSA596.84 Ų
H-Bond Donors13
H-Bond Acceptors36
Rotatable Bonds48
Heavy Atoms321
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004527.67
LogP ≤ 541.60
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1036

Analyze N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-spiro[indene-1,4'-piperidine]-1'-yloxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-2-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;2-[(3R)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-4-(4-fluorophenyl)piperidin-3-yl]acetic acid;2-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-5-fluorobenzoic acid;4-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]pyridine-2-carboxylic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4S)-4-hydroxy-4-methyl-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-spiro[indene-1,4'-piperidine]-1'-yl-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide 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 N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-spiro[indene-1,4'-piperidine]-1'-yloxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-2-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;2-[(3R)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-4-(4-fluorophenyl)piperidin-3-yl]acetic acid;2-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-5-fluorobenzoic acid;4-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]pyridine-2-carboxylic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4S)-4-hydroxy-4-methyl-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-spiro[indene-1,4'-piperidine]-1'-yl-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-spiro[indene-1,4'-piperidine]-1'-yloxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-2-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;2-[(3R)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-4-(4-fluorophenyl)piperidin-3-yl]acetic acid;2-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-5-fluorobenzoic acid;4-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]pyridine-2-carboxylic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4S)-4-hydroxy-4-methyl-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-spiro[indene-1,4'-piperidine]-1'-yl-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide (CID 159816218) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-spiro[indene-1,4'-piperidine]-1'-yloxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-2-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;2-[(3R)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-4-(4-fluorophenyl)piperidin-3-yl]acetic acid;2-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-5-fluorobenzoic acid;4-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]pyridine-2-carboxylic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4S)-4-hydroxy-4-methyl-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-spiro[indene-1,4'-piperidine]-1'-yl-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-spiro[indene-1,4'-piperidine]-1'-yloxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-2-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;2-[(3R)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-4-(4-fluorophenyl)piperidin-3-yl]acetic acid;2-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-5-fluorobenzoic acid;4-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]pyridine-2-carboxylic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4S)-4-hydroxy-4-methyl-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-spiro[indene-1,4'-piperidine]-1'-yl-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-spiro[indene-1,4'-piperidine]-1'-yloxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-2-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;2-[(3R)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-4-(4-fluorophenyl)piperidin-3-yl]acetic acid;2-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-5-fluorobenzoic acid;4-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]pyridine-2-carboxylic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4S)-4-hydroxy-4-methyl-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-spiro[indene-1,4'-piperidine]-1'-yl-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide is COc1c(F)cc(C(F)(F)F)cc1CNC(=O)[C@@]1(C2CC2)CC[C@@H](N2CCC(c3ccc(F)c(C(=O)O)c3)CC2)CO1.C[C@@]1(O)CN(C(=O)[C@@]2(C3CC3)CC[C@@H](N3CCC(c4ccc(F)c(C(=O)O)c4)CC3)CO2)Cc2cc(C(F)(F)F)ccc21.C[C@H]1CN([C@@H]2CC[C@@](C(=O)N3CCOc4ccc(C(F)(F)F)cc4C3)(C3CC3)OC2)CCN1c1ccc(F)c(C(=O)O)c1.C[C@H]1CN([C@@H]2CC[C@@](C(=O)NCc3cc(F)cc(C(F)(F)F)c3)(C3CC3)OC2)CCN1c1ccc(F)cc1C(=O)O.O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCC(N2CCC3(C=Cc4ccccc43)CC2)CO1.O=C(NCc1cccc(C(F)(F)F)c1)C1CCC(N2CCC3(C=Cc4ccccc43)CC2)CO1.O=C(O)C[C@H]1CN([C@@H]2CC[C@@](C(=O)NCc3cc(F)cc(C(F)(F)F)c3)(C3CC3)OC2)CCC1c1ccc(F)cc1.O=C(O)c1cc(C2CCN([C@@H]3CC[C@@](C(=O)NCc4cc(F)cc(C(F)(F)F)c4)(C4CC4)OC3)CC2)ccn1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-spiro[indene-1,4'-piperidine]-1'-yloxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-2-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;2-[(3R)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-4-(4-fluorophenyl)piperidin-3-yl]acetic acid;2-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-5-fluorobenzoic acid;4-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]pyridine-2-carboxylic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4S)-4-hydroxy-4-methyl-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-spiro[indene-1,4'-piperidine]-1'-yl-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide?
The InChIKey is NLQPARRJLALGSU-SDWVGIILSA-N. The full InChI is InChI=1S/C32H36F4N2O5.C31H35F4N3O5.C30H33F5N2O5.C30H33F5N2O4.C29H32F5N3O4.C28H28F6N2O2.C28H31F4N3O4.C27H29F3N2O2/c1-30(42)18-38(16-21-14-23(32(34,35)36)5-6-26(21)30)29(41)31(22-3-4-22)11-8-24(17-43-31)37-12-9-19(10-13-37)20-2-7-27(33)25(15-20)28(39)40;1-19-16-36(10-11-38(19)23-5-6-26(32)25(15-23)28(39)40)24-8-9-30(43-18-24,21-2-3-21)29(41)37-12-13-42-27-7-4-22(31(33,34)35)14-20(27)17-37;1-41-26-19(12-21(14-25(26)32)30(33,34)35)15-36-28(40)29(20-3-4-20)9-6-22(16-42-29)37-10-7-17(8-11-37)18-2-5-24(31)23(13-18)27(38)39;31-23-5-1-19(2-6-23)26-8-10-37(16-20(26)13-27(38)39)25-7-9-29(41-17-25,21-3-4-21)28(40)36-15-18-11-22(30(33,34)35)14-24(32)12-18;1-17-15-36(8-9-37(17)25-5-4-21(30)13-24(25)26(38)39)23-6-7-28(41-16-23,19-2-3-19)27(40)35-14-18-10-20(29(32,33)34)12-22(31)11-18;29-27(30,31)20-13-18(14-21(15-20)28(32,33)34)16-35-25(37)24-6-5-22(17-38-24)36-11-9-26(10-12-36)8-7-19-3-1-2-4-23(19)26;29-22-12-17(11-21(14-22)28(30,31)32)15-34-26(38)27(20-1-2-20)7-3-23(16-39-27)35-9-5-18(6-10-35)19-4-8-33-24(13-19)25(36)37;28-27(29,30)21-6-3-4-19(16-21)17-31-25(33)24-9-8-22(18-34-24)32-14-12-26(13-15-32)11-10-20-5-1-2-7-23(20)26/h2,5-7,14-15,19,22,24,42H,3-4,8-13,16-18H2,1H3,(H,39,40);4-7,14-15,19,21,24H,2-3,8-13,16-18H2,1H3,(H,39,40);2,5,12-14,17,20,22H,3-4,6-11,15-16H2,1H3,(H,36,40)(H,38,39);1-2,5-6,11-12,14,20-21,25-26H,3-4,7-10,13,15-17H2,(H,36,40)(H,38,39);4-5,10-13,17,19,23H,2-3,6-9,14-16H2,1H3,(H,35,40)(H,38,39);1-4,7-8,13-15,22,24H,5-6,9-12,16-17H2,(H,35,37);4,8,11-14,18,20,23H,1-3,5-7,9-10,15-16H2,(H,34,38)(H,36,37);1-7,10-11,16,22,24H,8-9,12-15,17-18H2,(H,31,33)/t24-,30-,31+;19-,24+,30-;22-,29+;20-,25+,26?,29-;17-,23+,28-;;23-,27+;/m10100.1./s1.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-spiro[indene-1,4'-piperidine]-1'-yloxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-2-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;2-[(3R)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-4-(4-fluorophenyl)piperidin-3-yl]acetic acid;2-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-5-fluorobenzoic acid;4-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]pyridine-2-carboxylic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4S)-4-hydroxy-4-methyl-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-spiro[indene-1,4'-piperidine]-1'-yl-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-spiro[indene-1,4'-piperidine]-1'-yloxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-2-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;2-[(3R)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-4-(4-fluorophenyl)piperidin-3-yl]acetic acid;2-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-5-fluorobenzoic acid;4-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]pyridine-2-carboxylic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4S)-4-hydroxy-4-methyl-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-spiro[indene-1,4'-piperidine]-1'-yl-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide has a molecular weight of 4527.67 g/mol, XLogP of 41.60, 48 rotatable bonds, 13 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-spiro[indene-1,4'-piperidine]-1'-yloxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-2-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;2-[(3R)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-4-(4-fluorophenyl)piperidin-3-yl]acetic acid;2-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-5-fluorobenzoic acid;4-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]pyridine-2-carboxylic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4S)-4-hydroxy-4-methyl-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[7-(trifluoromethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-spiro[indene-1,4'-piperidine]-1'-yl-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide is sourced from PubChem (CID 159816218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).