3-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-[5-chloro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;4-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenoxy]butanoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4R)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;bis((2S,5R)-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide)

C244H277ClF33N17O31 — CID 162048824

IUPAC3-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-[5-chloro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;4-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenoxy]butanoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4R)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;bis((2S,5R)-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide)
SMILESCC(C)[C@]1(C(=O)NCc2cccc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3ccc(F)cc3)CC2)CO1.CC(C)[C@]1(C(=O)NCc2cccc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3ccc(F)cc3)CC2)CO1.C[C@H]1CN([C@@H]2CC[C@@](C(=O)N3CCc4c(Cl)cc(C(F)(F)F)cc4C3)(C3CC3)OC2)CC[C@@H]1c1cccc(C(=O)O)c1.C[C@H]1CN([C@@H]2CC[C@@](C(=O)N3COc4c(cc(C(F)(F)F)cc4C(F)(F)F)C3)(C3CC3)OC2)CC[C@@H]1c1cccc(C(=O)O)c1.O=C(O)CCCOc1cc(CNC(=O)[C@@]2(C3CC3)CC[C@@H](N3CCC(c4ccc(F)cc4)CC3)CO2)cc(C(F)(F)F)c1.O=C(O)c1cc(C2CCN([C@@H]3CC[C@@](C(=O)N4CCc5ccc(C(F)(F)F)cc5C4)(C4CC4)OC3)CC2)ccc1F.O=C(O)c1cc(C2CCN([C@@H]3CC[C@@](C(=O)N4CCc5ncc(C(F)(F)F)cc5C4)(C4CC4)OC3)CC2)ccc1F.O=C(O)c1cc(C2CCN([C@@H]3CC[C@@](C(=O)N4Cc5cc(C(F)(F)F)ccc5[C@@H](O)C4)(C4CC4)OC3)CC2)ccc1F
InChIInChI=1S/C32H36ClF3N2O4.C32H34F6N2O5.C32H38F4N2O5.C31H34F4N2O5.C31H34F4N2O4.C30H33F4N3O4.2C28H34F4N2O2/c1-19-16-37(11-8-26(19)20-3-2-4-21(13-20)29(39)40)25-7-10-31(42-18-25,23-5-6-23)30(41)38-12-9-27-22(17-38)14-24(15-28(27)33)32(34,35)36;1-18-14-39(10-8-25(18)19-3-2-4-20(11-19)28(41)42)24-7-9-30(45-16-24,22-5-6-22)29(43)40-15-21-12-23(31(33,34)35)13-26(32(36,37)38)27(21)44-17-40;33-26-7-3-22(4-8-26)23-10-13-38(14-11-23)27-9-12-31(43-20-27,24-5-6-24)30(41)37-19-21-16-25(32(34,35)36)18-28(17-21)42-15-1-2-29(39)40;32-26-6-1-19(14-25(26)28(39)40)18-8-11-36(12-9-18)23-7-10-30(42-17-23,21-2-3-21)29(41)37-15-20-13-22(31(33,34)35)4-5-24(20)27(38)16-37;32-27-6-2-21(16-26(27)28(38)39)20-8-12-36(13-9-20)25-7-11-30(41-18-25,23-4-5-23)29(40)37-14-10-19-1-3-24(31(33,34)35)15-22(19)17-37;31-25-4-1-19(14-24(25)27(38)39)18-6-10-36(11-7-18)23-5-9-29(41-17-23,21-2-3-21)28(40)37-12-8-26-20(16-37)13-22(15-35-26)30(32,33)34;2*1-19(2)27(26(35)33-17-20-4-3-5-23(16-20)28(30,31)32)13-10-25(18-36-27)34-14-11-22(12-15-34)21-6-8-24(29)9-7-21/h2-4,13-15,19,23,25-26H,5-12,16-18H2,1H3,(H,39,40);2-4,11-13,18,22,24-25H,5-10,14-17H2,1H3,(H,41,42);3-4,7-8,16-18,23-24,27H,1-2,5-6,9-15,19-20H2,(H,37,41)(H,39,40);1,4-6,13-14,18,21,23,27,38H,2-3,7-12,15-17H2,(H,39,40);1-3,6,15-16,20,23,25H,4-5,7-14,17-18H2,(H,38,39);1,4,13-15,18,21,23H,2-3,5-12,16-17H2,(H,38,39);2*3-9,16,19,22,25H,10-15,17-18H2,1-2H3,(H,33,35)/t19-,25+,26-,31-;18-,24+,25-,30-;27-,31+;23-,27+,30+;25-,30+;23-,29+;2*25-,27+/m00111111/s1
InChIKeyYYGSHQPIFWXTEW-OKPUMJMQSA-N
MW4606.38 g/mol
LogP46.48
Rot. Bonds48

About 3-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-[5-chloro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;4-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenoxy]butanoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4R)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;bis((2S,5R)-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide)

3-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-[5-chloro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;4-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenoxy]butanoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4R)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;bis((2S,5R)-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide) (PubChem CID 162048824) has the molecular formula C244H277ClF33N17O31 and a molecular weight of 4606.38 g/mol. Its IUPAC name is 3-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-[5-chloro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;4-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenoxy]butanoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4R)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;bis((2S,5R)-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide).

Molecular Properties

Compound Name3-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-[5-chloro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;4-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenoxy]butanoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4R)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;bis((2S,5R)-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide)
PubChem CID162048824
Molecular FormulaC244H277ClF33N17O31
Molecular Weight4606.38 g/mol
Exact Mass4602.98
IUPAC Name3-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-[5-chloro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;4-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenoxy]butanoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4R)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;bis((2S,5R)-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide)
SMILESCC(C)[C@]1(C(=O)NCc2cccc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3ccc(F)cc3)CC2)CO1.CC(C)[C@]1(C(=O)NCc2cccc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3ccc(F)cc3)CC2)CO1.C[C@H]1CN([C@@H]2CC[C@@](C(=O)N3CCc4c(Cl)cc(C(F)(F)F)cc4C3)(C3CC3)OC2)CC[C@@H]1c1cccc(C(=O)O)c1.C[C@H]1CN([C@@H]2CC[C@@](C(=O)N3COc4c(cc(C(F)(F)F)cc4C(F)(F)F)C3)(C3CC3)OC2)CC[C@@H]1c1cccc(C(=O)O)c1.O=C(O)CCCOc1cc(CNC(=O)[C@@]2(C3CC3)CC[C@@H](N3CCC(c4ccc(F)cc4)CC3)CO2)cc(C(F)(F)F)c1.O=C(O)c1cc(C2CCN([C@@H]3CC[C@@](C(=O)N4CCc5ccc(C(F)(F)F)cc5C4)(C4CC4)OC3)CC2)ccc1F.O=C(O)c1cc(C2CCN([C@@H]3CC[C@@](C(=O)N4CCc5ncc(C(F)(F)F)cc5C4)(C4CC4)OC3)CC2)ccc1F.O=C(O)c1cc(C2CCN([C@@H]3CC[C@@](C(=O)N4Cc5cc(C(F)(F)F)ccc5[C@@H](O)C4)(C4CC4)OC3)CC2)ccc1F
InChIInChI=1S/C32H36ClF3N2O4.C32H34F6N2O5.C32H38F4N2O5.C31H34F4N2O5.C31H34F4N2O4.C30H33F4N3O4.2C28H34F4N2O2/c1-19-16-37(11-8-26(19)20-3-2-4-21(13-20)29(39)40)25-7-10-31(42-18-25,23-5-6-23)30(41)38-12-9-27-22(17-38)14-24(15-28(27)33)32(34,35)36;1-18-14-39(10-8-25(18)19-3-2-4-20(11-19)28(41)42)24-7-9-30(45-16-24,22-5-6-22)29(43)40-15-21-12-23(31(33,34)35)13-26(32(36,37)38)27(21)44-17-40;33-26-7-3-22(4-8-26)23-10-13-38(14-11-23)27-9-12-31(43-20-27,24-5-6-24)30(41)37-19-21-16-25(32(34,35)36)18-28(17-21)42-15-1-2-29(39)40;32-26-6-1-19(14-25(26)28(39)40)18-8-11-36(12-9-18)23-7-10-30(42-17-23,21-2-3-21)29(41)37-15-20-13-22(31(33,34)35)4-5-24(20)27(38)16-37;32-27-6-2-21(16-26(27)28(38)39)20-8-12-36(13-9-20)25-7-11-30(41-18-25,23-4-5-23)29(40)37-14-10-19-1-3-24(31(33,34)35)15-22(19)17-37;31-25-4-1-19(14-24(25)27(38)39)18-6-10-36(11-7-18)23-5-9-29(41-17-23,21-2-3-21)28(40)37-12-8-26-20(16-37)13-22(15-35-26)30(32,33)34;2*1-19(2)27(26(35)33-17-20-4-3-5-23(16-20)28(30,31)32)13-10-25(18-36-27)34-14-11-22(12-15-34)21-6-8-24(29)9-7-21/h2-4,13-15,19,23,25-26H,5-12,16-18H2,1H3,(H,39,40);2-4,11-13,18,22,24-25H,5-10,14-17H2,1H3,(H,41,42);3-4,7-8,16-18,23-24,27H,1-2,5-6,9-15,19-20H2,(H,37,41)(H,39,40);1,4-6,13-14,18,21,23,27,38H,2-3,7-12,15-17H2,(H,39,40);1-3,6,15-16,20,23,25H,4-5,7-14,17-18H2,(H,38,39);1,4,13-15,18,21,23H,2-3,5-12,16-17H2,(H,38,39);2*3-9,16,19,22,25H,10-15,17-18H2,1-2H3,(H,33,35)/t19-,25+,26-,31-;18-,24+,25-,30-;27-,31+;23-,27+,30+;25-,30+;23-,29+;2*25-,27+/m00111111/s1
InChIKeyYYGSHQPIFWXTEW-OKPUMJMQSA-N
XLogP46.48
TPSA563.99 Ų
H-Bond Donors10
H-Bond Acceptors34
Rotatable Bonds48
Heavy Atoms326
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004606.38
LogP ≤ 546.48
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1034

Analyze 3-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-[5-chloro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;4-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenoxy]butanoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4R)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;bis((2S,5R)-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-[5-chloro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;4-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenoxy]butanoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4R)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;bis((2S,5R)-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide)?
The IUPAC name of 3-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-[5-chloro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;4-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenoxy]butanoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4R)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;bis((2S,5R)-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide) (CID 162048824) is 3-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-[5-chloro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;4-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenoxy]butanoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4R)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;bis((2S,5R)-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide).
What is the SMILES notation for 3-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-[5-chloro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;4-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenoxy]butanoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4R)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;bis((2S,5R)-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide)?
The canonical SMILES for 3-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-[5-chloro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;4-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenoxy]butanoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4R)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;bis((2S,5R)-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide) is CC(C)[C@]1(C(=O)NCc2cccc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3ccc(F)cc3)CC2)CO1.CC(C)[C@]1(C(=O)NCc2cccc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3ccc(F)cc3)CC2)CO1.C[C@H]1CN([C@@H]2CC[C@@](C(=O)N3CCc4c(Cl)cc(C(F)(F)F)cc4C3)(C3CC3)OC2)CC[C@@H]1c1cccc(C(=O)O)c1.C[C@H]1CN([C@@H]2CC[C@@](C(=O)N3COc4c(cc(C(F)(F)F)cc4C(F)(F)F)C3)(C3CC3)OC2)CC[C@@H]1c1cccc(C(=O)O)c1.O=C(O)CCCOc1cc(CNC(=O)[C@@]2(C3CC3)CC[C@@H](N3CCC(c4ccc(F)cc4)CC3)CO2)cc(C(F)(F)F)c1.O=C(O)c1cc(C2CCN([C@@H]3CC[C@@](C(=O)N4CCc5ccc(C(F)(F)F)cc5C4)(C4CC4)OC3)CC2)ccc1F.O=C(O)c1cc(C2CCN([C@@H]3CC[C@@](C(=O)N4CCc5ncc(C(F)(F)F)cc5C4)(C4CC4)OC3)CC2)ccc1F.O=C(O)c1cc(C2CCN([C@@H]3CC[C@@](C(=O)N4Cc5cc(C(F)(F)F)ccc5[C@@H](O)C4)(C4CC4)OC3)CC2)ccc1F.
What is the InChIKey of 3-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-[5-chloro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;4-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenoxy]butanoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4R)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;bis((2S,5R)-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide)?
The InChIKey is YYGSHQPIFWXTEW-OKPUMJMQSA-N. The full InChI is InChI=1S/C32H36ClF3N2O4.C32H34F6N2O5.C32H38F4N2O5.C31H34F4N2O5.C31H34F4N2O4.C30H33F4N3O4.2C28H34F4N2O2/c1-19-16-37(11-8-26(19)20-3-2-4-21(13-20)29(39)40)25-7-10-31(42-18-25,23-5-6-23)30(41)38-12-9-27-22(17-38)14-24(15-28(27)33)32(34,35)36;1-18-14-39(10-8-25(18)19-3-2-4-20(11-19)28(41)42)24-7-9-30(45-16-24,22-5-6-22)29(43)40-15-21-12-23(31(33,34)35)13-26(32(36,37)38)27(21)44-17-40;33-26-7-3-22(4-8-26)23-10-13-38(14-11-23)27-9-12-31(43-20-27,24-5-6-24)30(41)37-19-21-16-25(32(34,35)36)18-28(17-21)42-15-1-2-29(39)40;32-26-6-1-19(14-25(26)28(39)40)18-8-11-36(12-9-18)23-7-10-30(42-17-23,21-2-3-21)29(41)37-15-20-13-22(31(33,34)35)4-5-24(20)27(38)16-37;32-27-6-2-21(16-26(27)28(38)39)20-8-12-36(13-9-20)25-7-11-30(41-18-25,23-4-5-23)29(40)37-14-10-19-1-3-24(31(33,34)35)15-22(19)17-37;31-25-4-1-19(14-24(25)27(38)39)18-6-10-36(11-7-18)23-5-9-29(41-17-23,21-2-3-21)28(40)37-12-8-26-20(16-37)13-22(15-35-26)30(32,33)34;2*1-19(2)27(26(35)33-17-20-4-3-5-23(16-20)28(30,31)32)13-10-25(18-36-27)34-14-11-22(12-15-34)21-6-8-24(29)9-7-21/h2-4,13-15,19,23,25-26H,5-12,16-18H2,1H3,(H,39,40);2-4,11-13,18,22,24-25H,5-10,14-17H2,1H3,(H,41,42);3-4,7-8,16-18,23-24,27H,1-2,5-6,9-15,19-20H2,(H,37,41)(H,39,40);1,4-6,13-14,18,21,23,27,38H,2-3,7-12,15-17H2,(H,39,40);1-3,6,15-16,20,23,25H,4-5,7-14,17-18H2,(H,38,39);1,4,13-15,18,21,23H,2-3,5-12,16-17H2,(H,38,39);2*3-9,16,19,22,25H,10-15,17-18H2,1-2H3,(H,33,35)/t19-,25+,26-,31-;18-,24+,25-,30-;27-,31+;23-,27+,30+;25-,30+;23-,29+;2*25-,27+/m00111111/s1.
What are the key properties of 3-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-[5-chloro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;4-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenoxy]butanoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4R)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;bis((2S,5R)-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide)?
3-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-[5-chloro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;4-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenoxy]butanoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4R)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;bis((2S,5R)-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide) has a molecular weight of 4606.38 g/mol, XLogP of 46.48, 48 rotatable bonds, 10 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-[5-chloro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;4-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenoxy]butanoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4R)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;bis((2S,5R)-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide) is sourced from PubChem (CID 162048824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).