5-[(2S)-4-[(3R,6S)-6-[5,7-bis(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-(6-chloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)-6-cyclopropyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;(2S,5R)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[4-(1,3-thiazol-2-yl)piperidin-1-yl]oxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid

C207H228ClF30N17O29S — CID 160814514

IUPAC5-[(2S)-4-[(3R,6S)-6-[5,7-bis(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-(6-chloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)-6-cyclopropyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;(2S,5R)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[4-(1,3-thiazol-2-yl)piperidin-1-yl]oxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid
SMILESC[C@H]1CN([C@@H]2CC[C@@](C(=O)N3CCc4c(cc(C(F)(F)F)cc4C(F)(F)F)C3)(C3CC3)OC2)CCN1c1ccc(F)c(C(=O)O)c1.O=C(NCc1cc(F)cc(C(F)(F)F)c1)[C@@]1(C2CC2)CC[C@@H](N2CCC(c3nccs3)CC2)CO1.O=C(O)[C@@H]1CN([C@@H]2CC[C@@](C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)(C3CC3)OC2)CC[C@H]1c1ccc(F)cc1.O=C(O)c1cc(C2CCN([C@@H]3CC[C@@](C(=O)N4COc5ccc(Cl)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.O=C(O)c1cc(C2CCN([C@@H]3CC[C@@](C(=O)NCc4cc(F)cc(OC(F)(F)F)c4)(C4CC4)OC3)CC2)ccc1F.O=C(O)c1cccc(C2CCN([C@@H]3CC[C@@](C(=O)NCc4cc(F)cc(C(F)(F)F)c4)(C4CC4)OC3)CC2)c1F
InChIInChI=1S/C32H34F7N3O4.C32H37F4N3O4.C31H34F4N2O5.C29H32ClFN2O5.C29H31F5N2O5.C29H31F5N2O4.C25H29F4N3O2S/c1-18-15-40(10-11-42(18)22-4-5-27(33)25(14-22)28(43)44)23-6-8-30(46-17-23,20-2-3-20)29(45)41-9-7-24-19(16-41)12-21(31(34,35)36)13-26(24)32(37,38)39;33-24-8-4-21(5-9-24)27-11-13-39(19-28(27)29(40)41)26-10-12-31(43-20-26,22-6-7-22)30(42)38-16-14-37(15-17-38)25-3-1-2-23(18-25)32(34,35)36;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;30-22-4-6-26-20(13-22)15-33(17-37-26)28(36)29(21-2-3-21)10-7-23(16-38-29)32-11-8-18(9-12-32)19-1-5-25(31)24(14-19)27(34)35;30-21-11-17(12-23(14-21)41-29(32,33)34)15-35-27(39)28(20-2-3-20)8-5-22(16-40-28)36-9-6-18(7-10-36)19-1-4-25(31)24(13-19)26(37)38;30-21-13-17(12-20(14-21)29(32,33)34)15-35-27(39)28(19-4-5-19)9-6-22(16-40-28)36-10-7-18(8-11-36)23-2-1-3-24(25(23)31)26(37)38;26-20-12-16(11-19(13-20)25(27,28)29)14-31-23(33)24(18-1-2-18)6-3-21(15-34-24)32-8-4-17(5-9-32)22-30-7-10-35-22/h4-5,12-14,18,20,23H,2-3,6-11,15-17H2,1H3,(H,43,44);1-5,8-9,18,22,26-28H,6-7,10-17,19-20H2,(H,40,41);1,4-6,13-14,18,21,23,27,38H,2-3,7-12,15-17H2,(H,39,40);1,4-6,13-14,18,21,23H,2-3,7-12,15-17H2,(H,34,35);1,4,11-14,18,20,22H,2-3,5-10,15-16H2,(H,35,39)(H,37,38);1-3,12-14,18-19,22H,4-11,15-16H2,(H,35,39)(H,37,38);7,10-13,17-18,21H,1-6,8-9,14-15H2,(H,31,33)/t18-,23+,30-;26-,27+,28-,31+;23-,27-,30+;23-,29+;2*22-,28+;21-,24+/m0111111/s1
InChIKeySESPIRPKSJMLMY-CJTQVIFJSA-N
MW4055.65 g/mol
LogP37.20
Rot. Bonds42

About 5-[(2S)-4-[(3R,6S)-6-[5,7-bis(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-(6-chloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)-6-cyclopropyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;(2S,5R)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[4-(1,3-thiazol-2-yl)piperidin-1-yl]oxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid

5-[(2S)-4-[(3R,6S)-6-[5,7-bis(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-(6-chloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)-6-cyclopropyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;(2S,5R)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[4-(1,3-thiazol-2-yl)piperidin-1-yl]oxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid (PubChem CID 160814514) has the molecular formula C207H228ClF30N17O29S and a molecular weight of 4055.65 g/mol. Its IUPAC name is 5-[(2S)-4-[(3R,6S)-6-[5,7-bis(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-(6-chloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)-6-cyclopropyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;(2S,5R)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[4-(1,3-thiazol-2-yl)piperidin-1-yl]oxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2S)-4-[(3R,6S)-6-[5,7-bis(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-(6-chloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)-6-cyclopropyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;(2S,5R)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[4-(1,3-thiazol-2-yl)piperidin-1-yl]oxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid
PubChem CID160814514
Molecular FormulaC207H228ClF30N17O29S
Molecular Weight4055.65 g/mol
Exact Mass4052.58
IUPAC Name5-[(2S)-4-[(3R,6S)-6-[5,7-bis(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-(6-chloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)-6-cyclopropyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;(2S,5R)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[4-(1,3-thiazol-2-yl)piperidin-1-yl]oxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid
SMILESC[C@H]1CN([C@@H]2CC[C@@](C(=O)N3CCc4c(cc(C(F)(F)F)cc4C(F)(F)F)C3)(C3CC3)OC2)CCN1c1ccc(F)c(C(=O)O)c1.O=C(NCc1cc(F)cc(C(F)(F)F)c1)[C@@]1(C2CC2)CC[C@@H](N2CCC(c3nccs3)CC2)CO1.O=C(O)[C@@H]1CN([C@@H]2CC[C@@](C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)(C3CC3)OC2)CC[C@H]1c1ccc(F)cc1.O=C(O)c1cc(C2CCN([C@@H]3CC[C@@](C(=O)N4COc5ccc(Cl)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.O=C(O)c1cc(C2CCN([C@@H]3CC[C@@](C(=O)NCc4cc(F)cc(OC(F)(F)F)c4)(C4CC4)OC3)CC2)ccc1F.O=C(O)c1cccc(C2CCN([C@@H]3CC[C@@](C(=O)NCc4cc(F)cc(C(F)(F)F)c4)(C4CC4)OC3)CC2)c1F
InChIInChI=1S/C32H34F7N3O4.C32H37F4N3O4.C31H34F4N2O5.C29H32ClFN2O5.C29H31F5N2O5.C29H31F5N2O4.C25H29F4N3O2S/c1-18-15-40(10-11-42(18)22-4-5-27(33)25(14-22)28(43)44)23-6-8-30(46-17-23,20-2-3-20)29(45)41-9-7-24-19(16-41)12-21(31(34,35)36)13-26(24)32(37,38)39;33-24-8-4-21(5-9-24)27-11-13-39(19-28(27)29(40)41)26-10-12-31(43-20-26,22-6-7-22)30(42)38-16-14-37(15-17-38)25-3-1-2-23(18-25)32(34,35)36;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;30-22-4-6-26-20(13-22)15-33(17-37-26)28(36)29(21-2-3-21)10-7-23(16-38-29)32-11-8-18(9-12-32)19-1-5-25(31)24(14-19)27(34)35;30-21-11-17(12-23(14-21)41-29(32,33)34)15-35-27(39)28(20-2-3-20)8-5-22(16-40-28)36-9-6-18(7-10-36)19-1-4-25(31)24(13-19)26(37)38;30-21-13-17(12-20(14-21)29(32,33)34)15-35-27(39)28(19-4-5-19)9-6-22(16-40-28)36-10-7-18(8-11-36)23-2-1-3-24(25(23)31)26(37)38;26-20-12-16(11-19(13-20)25(27,28)29)14-31-23(33)24(18-1-2-18)6-3-21(15-34-24)32-8-4-17(5-9-32)22-30-7-10-35-22/h4-5,12-14,18,20,23H,2-3,6-11,15-17H2,1H3,(H,43,44);1-5,8-9,18,22,26-28H,6-7,10-17,19-20H2,(H,40,41);1,4-6,13-14,18,21,23,27,38H,2-3,7-12,15-17H2,(H,39,40);1,4-6,13-14,18,21,23H,2-3,7-12,15-17H2,(H,34,35);1,4,11-14,18,20,22H,2-3,5-10,15-16H2,(H,35,39)(H,37,38);1-3,12-14,18-19,22H,4-11,15-16H2,(H,35,39)(H,37,38);7,10-13,17-18,21H,1-6,8-9,14-15H2,(H,31,33)/t18-,23+,30-;26-,27+,28-,31+;23-,27-,30+;23-,29+;2*22-,28+;21-,24+/m0111111/s1
InChIKeySESPIRPKSJMLMY-CJTQVIFJSA-N
XLogP37.20
TPSA537.69 Ų
H-Bond Donors10
H-Bond Acceptors34
Rotatable Bonds42
Heavy Atoms285
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004055.65
LogP ≤ 537.20
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1034

Analyze 5-[(2S)-4-[(3R,6S)-6-[5,7-bis(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-(6-chloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)-6-cyclopropyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;(2S,5R)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[4-(1,3-thiazol-2-yl)piperidin-1-yl]oxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-4-[(3R,6S)-6-[5,7-bis(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-(6-chloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)-6-cyclopropyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;(2S,5R)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[4-(1,3-thiazol-2-yl)piperidin-1-yl]oxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid?
The IUPAC name of 5-[(2S)-4-[(3R,6S)-6-[5,7-bis(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-(6-chloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)-6-cyclopropyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;(2S,5R)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[4-(1,3-thiazol-2-yl)piperidin-1-yl]oxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid (CID 160814514) is 5-[(2S)-4-[(3R,6S)-6-[5,7-bis(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-(6-chloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)-6-cyclopropyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;(2S,5R)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[4-(1,3-thiazol-2-yl)piperidin-1-yl]oxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 5-[(2S)-4-[(3R,6S)-6-[5,7-bis(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-(6-chloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)-6-cyclopropyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;(2S,5R)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[4-(1,3-thiazol-2-yl)piperidin-1-yl]oxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid?
The canonical SMILES for 5-[(2S)-4-[(3R,6S)-6-[5,7-bis(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-(6-chloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)-6-cyclopropyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;(2S,5R)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[4-(1,3-thiazol-2-yl)piperidin-1-yl]oxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid is C[C@H]1CN([C@@H]2CC[C@@](C(=O)N3CCc4c(cc(C(F)(F)F)cc4C(F)(F)F)C3)(C3CC3)OC2)CCN1c1ccc(F)c(C(=O)O)c1.O=C(NCc1cc(F)cc(C(F)(F)F)c1)[C@@]1(C2CC2)CC[C@@H](N2CCC(c3nccs3)CC2)CO1.O=C(O)[C@@H]1CN([C@@H]2CC[C@@](C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)(C3CC3)OC2)CC[C@H]1c1ccc(F)cc1.O=C(O)c1cc(C2CCN([C@@H]3CC[C@@](C(=O)N4COc5ccc(Cl)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.O=C(O)c1cc(C2CCN([C@@H]3CC[C@@](C(=O)NCc4cc(F)cc(OC(F)(F)F)c4)(C4CC4)OC3)CC2)ccc1F.O=C(O)c1cccc(C2CCN([C@@H]3CC[C@@](C(=O)NCc4cc(F)cc(C(F)(F)F)c4)(C4CC4)OC3)CC2)c1F.
What is the InChIKey of 5-[(2S)-4-[(3R,6S)-6-[5,7-bis(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-(6-chloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)-6-cyclopropyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;(2S,5R)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[4-(1,3-thiazol-2-yl)piperidin-1-yl]oxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid?
The InChIKey is SESPIRPKSJMLMY-CJTQVIFJSA-N. The full InChI is InChI=1S/C32H34F7N3O4.C32H37F4N3O4.C31H34F4N2O5.C29H32ClFN2O5.C29H31F5N2O5.C29H31F5N2O4.C25H29F4N3O2S/c1-18-15-40(10-11-42(18)22-4-5-27(33)25(14-22)28(43)44)23-6-8-30(46-17-23,20-2-3-20)29(45)41-9-7-24-19(16-41)12-21(31(34,35)36)13-26(24)32(37,38)39;33-24-8-4-21(5-9-24)27-11-13-39(19-28(27)29(40)41)26-10-12-31(43-20-26,22-6-7-22)30(42)38-16-14-37(15-17-38)25-3-1-2-23(18-25)32(34,35)36;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;30-22-4-6-26-20(13-22)15-33(17-37-26)28(36)29(21-2-3-21)10-7-23(16-38-29)32-11-8-18(9-12-32)19-1-5-25(31)24(14-19)27(34)35;30-21-11-17(12-23(14-21)41-29(32,33)34)15-35-27(39)28(20-2-3-20)8-5-22(16-40-28)36-9-6-18(7-10-36)19-1-4-25(31)24(13-19)26(37)38;30-21-13-17(12-20(14-21)29(32,33)34)15-35-27(39)28(19-4-5-19)9-6-22(16-40-28)36-10-7-18(8-11-36)23-2-1-3-24(25(23)31)26(37)38;26-20-12-16(11-19(13-20)25(27,28)29)14-31-23(33)24(18-1-2-18)6-3-21(15-34-24)32-8-4-17(5-9-32)22-30-7-10-35-22/h4-5,12-14,18,20,23H,2-3,6-11,15-17H2,1H3,(H,43,44);1-5,8-9,18,22,26-28H,6-7,10-17,19-20H2,(H,40,41);1,4-6,13-14,18,21,23,27,38H,2-3,7-12,15-17H2,(H,39,40);1,4-6,13-14,18,21,23H,2-3,7-12,15-17H2,(H,34,35);1,4,11-14,18,20,22H,2-3,5-10,15-16H2,(H,35,39)(H,37,38);1-3,12-14,18-19,22H,4-11,15-16H2,(H,35,39)(H,37,38);7,10-13,17-18,21H,1-6,8-9,14-15H2,(H,31,33)/t18-,23+,30-;26-,27+,28-,31+;23-,27-,30+;23-,29+;2*22-,28+;21-,24+/m0111111/s1.
What are the key properties of 5-[(2S)-4-[(3R,6S)-6-[5,7-bis(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-(6-chloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)-6-cyclopropyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;(2S,5R)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[4-(1,3-thiazol-2-yl)piperidin-1-yl]oxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid?
5-[(2S)-4-[(3R,6S)-6-[5,7-bis(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-(6-chloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)-6-cyclopropyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;(2S,5R)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[4-(1,3-thiazol-2-yl)piperidin-1-yl]oxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid has a molecular weight of 4055.65 g/mol, XLogP of 37.20, 42 rotatable bonds, 10 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-4-[(3R,6S)-6-[5,7-bis(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-(6-chloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)-6-cyclopropyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;(2S,5R)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[4-(1,3-thiazol-2-yl)piperidin-1-yl]oxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 160814514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).