(2S,5R)-5-[4-(3-carbamoyl-4-fluorophenyl)piperidin-1-yl]-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(2S,5R)-5-[4-(3-carbamoyl-5-fluorophenyl)piperidin-1-yl]-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-(6,8-dichloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenyl]propanoic acid;(2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)oxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid

C205H229Cl2F27N18O27 — CID 158280117

IUPAC(2S,5R)-5-[4-(3-carbamoyl-4-fluorophenyl)piperidin-1-yl]-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(2S,5R)-5-[4-(3-carbamoyl-5-fluorophenyl)piperidin-1-yl]-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-(6,8-dichloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenyl]propanoic acid;(2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)oxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid
SMILESCOc1cc(CNC(=O)[C@@]2(C3CC3)CC[C@@H](N3CCC(c4ccc(F)c(C(=O)O)c4)CC3)CO2)cc(C(F)(F)F)c1.NC(=O)c1cc(C2CCN([C@@H]3CC[C@@](C(=O)NCc4cc(F)cc(C(F)(F)F)c4)(C4CC4)OC3)CC2)ccc1F.NC(=O)c1cc(F)cc(C2CCN([C@@H]3CC[C@@](C(=O)NCc4cc(F)cc(C(F)(F)F)c4)(C4CC4)OC3)CC2)c1.O=C(NCc1cc(F)cc(C(F)(F)F)c1)[C@@]1(C2CC2)CCC(N2CCC(O)(c3cccnc3)CC2)CO1.O=C(O)CCc1cc(CNC(=O)[C@@]2(C3CC3)CC[C@@H](N3CCC(c4ccc(F)cc4)CC3)CO2)cc(C(F)(F)F)c1.O=C(O)[C@@H]1CN([C@@H]2CC[C@@](C(=O)N3CCc4ncc(C(F)(F)F)cc4C3)(C3CC3)OC2)CC[C@H]1c1ccc(F)cc1.O=C(O)c1cc(C2CCN([C@@H]3CC[C@@](C(=O)N4COc5c(Cl)cc(Cl)cc5C4)(C4CC4)OC3)CC2)ccc1F
InChIInChI=1S/C31H36F4N2O4.C30H33F4N3O4.C30H34F4N2O5.C29H31Cl2FN2O5.2C29H32F5N3O3.C27H31F4N3O3/c32-26-6-2-22(3-7-26)23-10-13-37(14-11-23)27-9-12-30(41-19-27,24-4-5-24)29(40)36-18-21-15-20(1-8-28(38)39)16-25(17-21)31(33,34)35;31-22-5-1-18(2-6-22)24-8-11-36(16-25(24)27(38)39)23-7-10-29(41-17-23,20-3-4-20)28(40)37-12-9-26-19(15-37)13-21(14-35-26)30(32,33)34;1-40-24-13-18(12-22(15-24)30(32,33)34)16-35-28(39)29(21-3-4-21)9-6-23(17-41-29)36-10-7-19(8-11-36)20-2-5-26(31)25(14-20)27(37)38;30-21-11-19-14-34(16-38-26(19)24(31)13-21)28(37)29(20-2-3-20)8-5-22(15-39-29)33-9-6-17(7-10-33)18-1-4-25(32)23(12-18)27(35)36;30-22-12-17(11-21(14-22)29(32,33)34)15-36-27(39)28(20-2-3-20)8-5-23(16-40-28)37-9-6-18(7-10-37)19-1-4-25(31)24(13-19)26(35)38;30-23-10-17(9-22(14-23)29(32,33)34)15-36-27(39)28(21-1-2-21)6-3-25(16-40-28)37-7-4-18(5-8-37)19-11-20(26(35)38)13-24(31)12-19;28-22-13-18(12-21(14-22)27(29,30)31)15-33-24(35)26(19-3-4-19)6-5-23(17-37-26)34-10-7-25(36,8-11-34)20-2-1-9-32-16-20/h2-3,6-7,15-17,23-24,27H,1,4-5,8-14,18-19H2,(H,36,40)(H,38,39);1-2,5-6,13-14,20,23-25H,3-4,7-12,15-17H2,(H,38,39);2,5,12-15,19,21,23H,3-4,6-11,16-17H2,1H3,(H,35,39)(H,37,38);1,4,11-13,17,20,22H,2-3,5-10,14-16H2,(H,35,36);1,4,11-14,18,20,23H,2-3,5-10,15-16H2,(H2,35,38)(H,36,39);9-14,18,21,25H,1-8,15-16H2,(H2,35,38)(H,36,39);1-2,9,12-14,16,19,23,36H,3-8,10-11,15,17H2,(H,33,35)/t27-,30+;23-,24+,25-,29+;23-,29+;22-,29+;23-,28+;25-,28+;23?,26-/m1111110/s1
InChIKeyGKCLCRRUOUSYHD-GTRVFETISA-N
MW3961.04 g/mol
LogP35.40
Rot. Bonds47

About (2S,5R)-5-[4-(3-carbamoyl-4-fluorophenyl)piperidin-1-yl]-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(2S,5R)-5-[4-(3-carbamoyl-5-fluorophenyl)piperidin-1-yl]-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-(6,8-dichloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenyl]propanoic acid;(2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)oxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid

(2S,5R)-5-[4-(3-carbamoyl-4-fluorophenyl)piperidin-1-yl]-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(2S,5R)-5-[4-(3-carbamoyl-5-fluorophenyl)piperidin-1-yl]-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-(6,8-dichloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenyl]propanoic acid;(2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)oxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid (PubChem CID 158280117) has the molecular formula C205H229Cl2F27N18O27 and a molecular weight of 3961.04 g/mol. Its IUPAC name is (2S,5R)-5-[4-(3-carbamoyl-4-fluorophenyl)piperidin-1-yl]-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(2S,5R)-5-[4-(3-carbamoyl-5-fluorophenyl)piperidin-1-yl]-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-(6,8-dichloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenyl]propanoic acid;(2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)oxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-[4-(3-carbamoyl-4-fluorophenyl)piperidin-1-yl]-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(2S,5R)-5-[4-(3-carbamoyl-5-fluorophenyl)piperidin-1-yl]-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-(6,8-dichloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenyl]propanoic acid;(2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)oxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid
PubChem CID158280117
Molecular FormulaC205H229Cl2F27N18O27
Molecular Weight3961.04 g/mol
Exact Mass3957.60
IUPAC Name(2S,5R)-5-[4-(3-carbamoyl-4-fluorophenyl)piperidin-1-yl]-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(2S,5R)-5-[4-(3-carbamoyl-5-fluorophenyl)piperidin-1-yl]-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-(6,8-dichloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenyl]propanoic acid;(2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)oxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid
SMILESCOc1cc(CNC(=O)[C@@]2(C3CC3)CC[C@@H](N3CCC(c4ccc(F)c(C(=O)O)c4)CC3)CO2)cc(C(F)(F)F)c1.NC(=O)c1cc(C2CCN([C@@H]3CC[C@@](C(=O)NCc4cc(F)cc(C(F)(F)F)c4)(C4CC4)OC3)CC2)ccc1F.NC(=O)c1cc(F)cc(C2CCN([C@@H]3CC[C@@](C(=O)NCc4cc(F)cc(C(F)(F)F)c4)(C4CC4)OC3)CC2)c1.O=C(NCc1cc(F)cc(C(F)(F)F)c1)[C@@]1(C2CC2)CCC(N2CCC(O)(c3cccnc3)CC2)CO1.O=C(O)CCc1cc(CNC(=O)[C@@]2(C3CC3)CC[C@@H](N3CCC(c4ccc(F)cc4)CC3)CO2)cc(C(F)(F)F)c1.O=C(O)[C@@H]1CN([C@@H]2CC[C@@](C(=O)N3CCc4ncc(C(F)(F)F)cc4C3)(C3CC3)OC2)CC[C@H]1c1ccc(F)cc1.O=C(O)c1cc(C2CCN([C@@H]3CC[C@@](C(=O)N4COc5c(Cl)cc(Cl)cc5C4)(C4CC4)OC3)CC2)ccc1F
InChIInChI=1S/C31H36F4N2O4.C30H33F4N3O4.C30H34F4N2O5.C29H31Cl2FN2O5.2C29H32F5N3O3.C27H31F4N3O3/c32-26-6-2-22(3-7-26)23-10-13-37(14-11-23)27-9-12-30(41-19-27,24-4-5-24)29(40)36-18-21-15-20(1-8-28(38)39)16-25(17-21)31(33,34)35;31-22-5-1-18(2-6-22)24-8-11-36(16-25(24)27(38)39)23-7-10-29(41-17-23,20-3-4-20)28(40)37-12-9-26-19(15-37)13-21(14-35-26)30(32,33)34;1-40-24-13-18(12-22(15-24)30(32,33)34)16-35-28(39)29(21-3-4-21)9-6-23(17-41-29)36-10-7-19(8-11-36)20-2-5-26(31)25(14-20)27(37)38;30-21-11-19-14-34(16-38-26(19)24(31)13-21)28(37)29(20-2-3-20)8-5-22(15-39-29)33-9-6-17(7-10-33)18-1-4-25(32)23(12-18)27(35)36;30-22-12-17(11-21(14-22)29(32,33)34)15-36-27(39)28(20-2-3-20)8-5-23(16-40-28)37-9-6-18(7-10-37)19-1-4-25(31)24(13-19)26(35)38;30-23-10-17(9-22(14-23)29(32,33)34)15-36-27(39)28(21-1-2-21)6-3-25(16-40-28)37-7-4-18(5-8-37)19-11-20(26(35)38)13-24(31)12-19;28-22-13-18(12-21(14-22)27(29,30)31)15-33-24(35)26(19-3-4-19)6-5-23(17-37-26)34-10-7-25(36,8-11-34)20-2-1-9-32-16-20/h2-3,6-7,15-17,23-24,27H,1,4-5,8-14,18-19H2,(H,36,40)(H,38,39);1-2,5-6,13-14,20,23-25H,3-4,7-12,15-17H2,(H,38,39);2,5,12-15,19,21,23H,3-4,6-11,16-17H2,1H3,(H,35,39)(H,37,38);1,4,11-13,17,20,22H,2-3,5-10,14-16H2,(H,35,36);1,4,11-14,18,20,23H,2-3,5-10,15-16H2,(H2,35,38)(H,36,39);9-14,18,21,25H,1-8,15-16H2,(H2,35,38)(H,36,39);1-2,9,12-14,16,19,23,36H,3-8,10-11,15,17H2,(H,33,35)/t27-,30+;23-,24+,25-,29+;23-,29+;22-,29+;23-,28+;25-,28+;23?,26-/m1111110/s1
InChIKeyGKCLCRRUOUSYHD-GTRVFETISA-N
XLogP35.40
TPSA573.26 Ų
H-Bond Donors12
H-Bond Acceptors32
Rotatable Bonds47
Heavy Atoms279
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003961.04
LogP ≤ 535.40
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1032

Analyze (2S,5R)-5-[4-(3-carbamoyl-4-fluorophenyl)piperidin-1-yl]-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(2S,5R)-5-[4-(3-carbamoyl-5-fluorophenyl)piperidin-1-yl]-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-(6,8-dichloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenyl]propanoic acid;(2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)oxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-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 (2S,5R)-5-[4-(3-carbamoyl-4-fluorophenyl)piperidin-1-yl]-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(2S,5R)-5-[4-(3-carbamoyl-5-fluorophenyl)piperidin-1-yl]-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-(6,8-dichloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenyl]propanoic acid;(2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)oxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid?
The IUPAC name of (2S,5R)-5-[4-(3-carbamoyl-4-fluorophenyl)piperidin-1-yl]-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(2S,5R)-5-[4-(3-carbamoyl-5-fluorophenyl)piperidin-1-yl]-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-(6,8-dichloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenyl]propanoic acid;(2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)oxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid (CID 158280117) is (2S,5R)-5-[4-(3-carbamoyl-4-fluorophenyl)piperidin-1-yl]-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(2S,5R)-5-[4-(3-carbamoyl-5-fluorophenyl)piperidin-1-yl]-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-(6,8-dichloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenyl]propanoic acid;(2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)oxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-[4-(3-carbamoyl-4-fluorophenyl)piperidin-1-yl]-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(2S,5R)-5-[4-(3-carbamoyl-5-fluorophenyl)piperidin-1-yl]-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-(6,8-dichloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenyl]propanoic acid;(2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)oxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid?
The canonical SMILES for (2S,5R)-5-[4-(3-carbamoyl-4-fluorophenyl)piperidin-1-yl]-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(2S,5R)-5-[4-(3-carbamoyl-5-fluorophenyl)piperidin-1-yl]-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-(6,8-dichloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenyl]propanoic acid;(2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)oxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid is COc1cc(CNC(=O)[C@@]2(C3CC3)CC[C@@H](N3CCC(c4ccc(F)c(C(=O)O)c4)CC3)CO2)cc(C(F)(F)F)c1.NC(=O)c1cc(C2CCN([C@@H]3CC[C@@](C(=O)NCc4cc(F)cc(C(F)(F)F)c4)(C4CC4)OC3)CC2)ccc1F.NC(=O)c1cc(F)cc(C2CCN([C@@H]3CC[C@@](C(=O)NCc4cc(F)cc(C(F)(F)F)c4)(C4CC4)OC3)CC2)c1.O=C(NCc1cc(F)cc(C(F)(F)F)c1)[C@@]1(C2CC2)CCC(N2CCC(O)(c3cccnc3)CC2)CO1.O=C(O)CCc1cc(CNC(=O)[C@@]2(C3CC3)CC[C@@H](N3CCC(c4ccc(F)cc4)CC3)CO2)cc(C(F)(F)F)c1.O=C(O)[C@@H]1CN([C@@H]2CC[C@@](C(=O)N3CCc4ncc(C(F)(F)F)cc4C3)(C3CC3)OC2)CC[C@H]1c1ccc(F)cc1.O=C(O)c1cc(C2CCN([C@@H]3CC[C@@](C(=O)N4COc5c(Cl)cc(Cl)cc5C4)(C4CC4)OC3)CC2)ccc1F.
What is the InChIKey of (2S,5R)-5-[4-(3-carbamoyl-4-fluorophenyl)piperidin-1-yl]-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(2S,5R)-5-[4-(3-carbamoyl-5-fluorophenyl)piperidin-1-yl]-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-(6,8-dichloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenyl]propanoic acid;(2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)oxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid?
The InChIKey is GKCLCRRUOUSYHD-GTRVFETISA-N. The full InChI is InChI=1S/C31H36F4N2O4.C30H33F4N3O4.C30H34F4N2O5.C29H31Cl2FN2O5.2C29H32F5N3O3.C27H31F4N3O3/c32-26-6-2-22(3-7-26)23-10-13-37(14-11-23)27-9-12-30(41-19-27,24-4-5-24)29(40)36-18-21-15-20(1-8-28(38)39)16-25(17-21)31(33,34)35;31-22-5-1-18(2-6-22)24-8-11-36(16-25(24)27(38)39)23-7-10-29(41-17-23,20-3-4-20)28(40)37-12-9-26-19(15-37)13-21(14-35-26)30(32,33)34;1-40-24-13-18(12-22(15-24)30(32,33)34)16-35-28(39)29(21-3-4-21)9-6-23(17-41-29)36-10-7-19(8-11-36)20-2-5-26(31)25(14-20)27(37)38;30-21-11-19-14-34(16-38-26(19)24(31)13-21)28(37)29(20-2-3-20)8-5-22(15-39-29)33-9-6-17(7-10-33)18-1-4-25(32)23(12-18)27(35)36;30-22-12-17(11-21(14-22)29(32,33)34)15-36-27(39)28(20-2-3-20)8-5-23(16-40-28)37-9-6-18(7-10-37)19-1-4-25(31)24(13-19)26(35)38;30-23-10-17(9-22(14-23)29(32,33)34)15-36-27(39)28(21-1-2-21)6-3-25(16-40-28)37-7-4-18(5-8-37)19-11-20(26(35)38)13-24(31)12-19;28-22-13-18(12-21(14-22)27(29,30)31)15-33-24(35)26(19-3-4-19)6-5-23(17-37-26)34-10-7-25(36,8-11-34)20-2-1-9-32-16-20/h2-3,6-7,15-17,23-24,27H,1,4-5,8-14,18-19H2,(H,36,40)(H,38,39);1-2,5-6,13-14,20,23-25H,3-4,7-12,15-17H2,(H,38,39);2,5,12-15,19,21,23H,3-4,6-11,16-17H2,1H3,(H,35,39)(H,37,38);1,4,11-13,17,20,22H,2-3,5-10,14-16H2,(H,35,36);1,4,11-14,18,20,23H,2-3,5-10,15-16H2,(H2,35,38)(H,36,39);9-14,18,21,25H,1-8,15-16H2,(H2,35,38)(H,36,39);1-2,9,12-14,16,19,23,36H,3-8,10-11,15,17H2,(H,33,35)/t27-,30+;23-,24+,25-,29+;23-,29+;22-,29+;23-,28+;25-,28+;23?,26-/m1111110/s1.
What are the key properties of (2S,5R)-5-[4-(3-carbamoyl-4-fluorophenyl)piperidin-1-yl]-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(2S,5R)-5-[4-(3-carbamoyl-5-fluorophenyl)piperidin-1-yl]-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-(6,8-dichloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenyl]propanoic acid;(2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)oxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid?
(2S,5R)-5-[4-(3-carbamoyl-4-fluorophenyl)piperidin-1-yl]-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(2S,5R)-5-[4-(3-carbamoyl-5-fluorophenyl)piperidin-1-yl]-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-(6,8-dichloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenyl]propanoic acid;(2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)oxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid has a molecular weight of 3961.04 g/mol, XLogP of 35.40, 47 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-[4-(3-carbamoyl-4-fluorophenyl)piperidin-1-yl]-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(2S,5R)-5-[4-(3-carbamoyl-5-fluorophenyl)piperidin-1-yl]-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-(6,8-dichloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenyl]propanoic acid;(2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)oxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 158280117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).