3-[(3R,4S)-1-[(3R,6S)-6-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[(1R)-1-[3-(trifluoromethyl)phenyl]propyl]oxane-2-carboxamide;(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;3-[(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-3-yl]amino]-2-fluorobenzoic acid;3-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-4-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

C205H229ClF30N16O27 — CID 159612247

IUPAC3-[(3R,4S)-1-[(3R,6S)-6-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[(1R)-1-[3-(trifluoromethyl)phenyl]propyl]oxane-2-carboxamide;(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;3-[(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-3-yl]amino]-2-fluorobenzoic acid;3-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-4-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
SMILESCC[C@@H](NC(=O)[C@@]1(C2CC2)CC[C@@H](N2CCC(c3ccc(F)cc3)CC2)CO1)c1cccc(C(F)(F)F)c1.C[C@@H]1CN([C@@H]2CC[C@@](C(=O)NCc3cc(F)cc(C(F)(F)F)c3)(C3CC3)OC2)CC[C@H]1c1cccc(C(=O)O)c1.C[C@H]1CN([C@@H]2CC[C@@](C(=O)NCc3cc(C(F)(F)F)cc(Cl)c3O)(C3CC3)OC2)CC[C@@H]1c1cccc(C(=O)O)c1.O=C(O)[C@H]1CN([C@@H]2CC[C@@](C(=O)NCc3cc(F)cc(C(F)(F)F)c3)(C3CC3)OC2)CC[C@@H]1c1ccc(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.O=C(O)c1cc(NC2CCCN([C@@H]3CC[C@@](C(=O)NCc4cc(F)cc(C(F)(F)F)c4)(C4CC4)OC3)C2)ccc1F.O=C(O)c1ccc(F)c(C2CCN([C@@H]3CC[C@@](C(=O)NCc4cc(F)cc(C(F)(F)F)c4)(C4CC4)OC3)CC2)c1
InChIInChI=1S/C30H34ClF3N2O5.C30H34F4N2O4.C30H36F4N2O2.C29H32F5N3O4.2C29H31F5N2O4.C28H31F4N3O4/c1-17-15-36(10-8-24(17)18-3-2-4-19(11-18)27(38)39)23-7-9-29(41-16-23,21-5-6-21)28(40)35-14-20-12-22(30(32,33)34)13-25(31)26(20)37;1-18-16-36(10-8-26(18)20-3-2-4-21(13-20)27(37)38)25-7-9-29(40-17-25,22-5-6-22)28(39)35-15-19-11-23(30(32,33)34)14-24(31)12-19;1-2-27(22-4-3-5-24(18-22)30(32,33)34)35-28(37)29(23-8-9-23)15-12-26(19-38-29)36-16-13-21(14-17-36)20-6-10-25(31)11-7-20;30-20-11-17(10-19(12-20)29(32,33)34)14-35-27(40)28(18-3-4-18)8-7-23(16-41-28)37-9-1-2-22(15-37)36-21-5-6-25(31)24(13-21)26(38)39;30-21-5-1-18(2-6-21)24-8-10-36(15-25(24)26(37)38)23-7-9-28(40-16-23,19-3-4-19)27(39)35-14-17-11-20(29(32,33)34)13-22(31)12-17;30-22-12-17(11-21(14-22)29(32,33)34)15-35-27(39)28(20-2-3-20)8-5-23(16-40-28)36-9-6-18(7-10-36)24-13-19(26(37)38)1-4-25(24)31;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/h2-4,11-13,17,21,23-24,37H,5-10,14-16H2,1H3,(H,35,40)(H,38,39);2-4,11-14,18,22,25-26H,5-10,15-17H2,1H3,(H,35,39)(H,37,38);3-7,10-11,18,21,23,26-27H,2,8-9,12-17,19H2,1H3,(H,35,37);5-6,10-13,18,22-23,36H,1-4,7-9,14-16H2,(H,35,40)(H,38,39);1-2,5-6,11-13,19,23-25H,3-4,7-10,14-16H2,(H,35,39)(H,37,38);1,4,11-14,18,20,23H,2-3,5-10,15-16H2,(H,35,39)(H,37,38);4,8,11-14,18,20,23H,1-3,5-7,9-10,15-16H2,(H,34,38)(H,36,37)/t17-,23+,24-,29-;18-,25-,26-,29+;26-,27-,29+;22?,23-,28+;23-,24-,25+,28+;23-,28+;23-,27+/m0111111/s1
InChIKeyMMVPIFXZOBLUJF-NMUHSLRUSA-N
MW3954.56 g/mol
LogP38.65
Rot. Bonds50

About 3-[(3R,4S)-1-[(3R,6S)-6-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[(1R)-1-[3-(trifluoromethyl)phenyl]propyl]oxane-2-carboxamide;(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;3-[(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-3-yl]amino]-2-fluorobenzoic acid;3-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-4-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

3-[(3R,4S)-1-[(3R,6S)-6-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[(1R)-1-[3-(trifluoromethyl)phenyl]propyl]oxane-2-carboxamide;(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;3-[(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-3-yl]amino]-2-fluorobenzoic acid;3-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-4-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 (PubChem CID 159612247) has the molecular formula C205H229ClF30N16O27 and a molecular weight of 3954.56 g/mol. Its IUPAC name is 3-[(3R,4S)-1-[(3R,6S)-6-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[(1R)-1-[3-(trifluoromethyl)phenyl]propyl]oxane-2-carboxamide;(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;3-[(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-3-yl]amino]-2-fluorobenzoic acid;3-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-4-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.

Molecular Properties

Compound Name3-[(3R,4S)-1-[(3R,6S)-6-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[(1R)-1-[3-(trifluoromethyl)phenyl]propyl]oxane-2-carboxamide;(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;3-[(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-3-yl]amino]-2-fluorobenzoic acid;3-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-4-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
PubChem CID159612247
Molecular FormulaC205H229ClF30N16O27
Molecular Weight3954.56 g/mol
Exact Mass3951.62
IUPAC Name3-[(3R,4S)-1-[(3R,6S)-6-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[(1R)-1-[3-(trifluoromethyl)phenyl]propyl]oxane-2-carboxamide;(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;3-[(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-3-yl]amino]-2-fluorobenzoic acid;3-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-4-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
SMILESCC[C@@H](NC(=O)[C@@]1(C2CC2)CC[C@@H](N2CCC(c3ccc(F)cc3)CC2)CO1)c1cccc(C(F)(F)F)c1.C[C@@H]1CN([C@@H]2CC[C@@](C(=O)NCc3cc(F)cc(C(F)(F)F)c3)(C3CC3)OC2)CC[C@H]1c1cccc(C(=O)O)c1.C[C@H]1CN([C@@H]2CC[C@@](C(=O)NCc3cc(C(F)(F)F)cc(Cl)c3O)(C3CC3)OC2)CC[C@@H]1c1cccc(C(=O)O)c1.O=C(O)[C@H]1CN([C@@H]2CC[C@@](C(=O)NCc3cc(F)cc(C(F)(F)F)c3)(C3CC3)OC2)CC[C@@H]1c1ccc(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.O=C(O)c1cc(NC2CCCN([C@@H]3CC[C@@](C(=O)NCc4cc(F)cc(C(F)(F)F)c4)(C4CC4)OC3)C2)ccc1F.O=C(O)c1ccc(F)c(C2CCN([C@@H]3CC[C@@](C(=O)NCc4cc(F)cc(C(F)(F)F)c4)(C4CC4)OC3)CC2)c1
InChIInChI=1S/C30H34ClF3N2O5.C30H34F4N2O4.C30H36F4N2O2.C29H32F5N3O4.2C29H31F5N2O4.C28H31F4N3O4/c1-17-15-36(10-8-24(17)18-3-2-4-19(11-18)27(38)39)23-7-9-29(41-16-23,21-5-6-21)28(40)35-14-20-12-22(30(32,33)34)13-25(31)26(20)37;1-18-16-36(10-8-26(18)20-3-2-4-21(13-20)27(37)38)25-7-9-29(40-17-25,22-5-6-22)28(39)35-15-19-11-23(30(32,33)34)14-24(31)12-19;1-2-27(22-4-3-5-24(18-22)30(32,33)34)35-28(37)29(23-8-9-23)15-12-26(19-38-29)36-16-13-21(14-17-36)20-6-10-25(31)11-7-20;30-20-11-17(10-19(12-20)29(32,33)34)14-35-27(40)28(18-3-4-18)8-7-23(16-41-28)37-9-1-2-22(15-37)36-21-5-6-25(31)24(13-21)26(38)39;30-21-5-1-18(2-6-21)24-8-10-36(15-25(24)26(37)38)23-7-9-28(40-16-23,19-3-4-19)27(39)35-14-17-11-20(29(32,33)34)13-22(31)12-17;30-22-12-17(11-21(14-22)29(32,33)34)15-35-27(39)28(20-2-3-20)8-5-23(16-40-28)36-9-6-18(7-10-36)24-13-19(26(37)38)1-4-25(24)31;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/h2-4,11-13,17,21,23-24,37H,5-10,14-16H2,1H3,(H,35,40)(H,38,39);2-4,11-14,18,22,25-26H,5-10,15-17H2,1H3,(H,35,39)(H,37,38);3-7,10-11,18,21,23,26-27H,2,8-9,12-17,19H2,1H3,(H,35,37);5-6,10-13,18,22-23,36H,1-4,7-9,14-16H2,(H,35,40)(H,38,39);1-2,5-6,11-13,19,23-25H,3-4,7-10,14-16H2,(H,35,39)(H,37,38);1,4,11-14,18,20,23H,2-3,5-10,15-16H2,(H,35,39)(H,37,38);4,8,11-14,18,20,23H,1-3,5-7,9-10,15-16H2,(H,34,38)(H,36,37)/t17-,23+,24-,29-;18-,25-,26-,29+;26-,27-,29+;22?,23-,28+;23-,24-,25+,28+;23-,28+;23-,27+/m0111111/s1
InChIKeyMMVPIFXZOBLUJF-NMUHSLRUSA-N
XLogP38.65
TPSA559.94 Ų
H-Bond Donors15
H-Bond Acceptors30
Rotatable Bonds50
Heavy Atoms279
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003954.56
LogP ≤ 538.65
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1030

Analyze 3-[(3R,4S)-1-[(3R,6S)-6-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[(1R)-1-[3-(trifluoromethyl)phenyl]propyl]oxane-2-carboxamide;(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;3-[(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-3-yl]amino]-2-fluorobenzoic acid;3-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-4-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-1-[(3R,6S)-6-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[(1R)-1-[3-(trifluoromethyl)phenyl]propyl]oxane-2-carboxamide;(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;3-[(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-3-yl]amino]-2-fluorobenzoic acid;3-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-4-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?
The IUPAC name of 3-[(3R,4S)-1-[(3R,6S)-6-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[(1R)-1-[3-(trifluoromethyl)phenyl]propyl]oxane-2-carboxamide;(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;3-[(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-3-yl]amino]-2-fluorobenzoic acid;3-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-4-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 (CID 159612247) is 3-[(3R,4S)-1-[(3R,6S)-6-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[(1R)-1-[3-(trifluoromethyl)phenyl]propyl]oxane-2-carboxamide;(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;3-[(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-3-yl]amino]-2-fluorobenzoic acid;3-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-4-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.
What is the SMILES notation for 3-[(3R,4S)-1-[(3R,6S)-6-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[(1R)-1-[3-(trifluoromethyl)phenyl]propyl]oxane-2-carboxamide;(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;3-[(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-3-yl]amino]-2-fluorobenzoic acid;3-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-4-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?
The canonical SMILES for 3-[(3R,4S)-1-[(3R,6S)-6-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[(1R)-1-[3-(trifluoromethyl)phenyl]propyl]oxane-2-carboxamide;(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;3-[(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-3-yl]amino]-2-fluorobenzoic acid;3-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-4-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 is CC[C@@H](NC(=O)[C@@]1(C2CC2)CC[C@@H](N2CCC(c3ccc(F)cc3)CC2)CO1)c1cccc(C(F)(F)F)c1.C[C@@H]1CN([C@@H]2CC[C@@](C(=O)NCc3cc(F)cc(C(F)(F)F)c3)(C3CC3)OC2)CC[C@H]1c1cccc(C(=O)O)c1.C[C@H]1CN([C@@H]2CC[C@@](C(=O)NCc3cc(C(F)(F)F)cc(Cl)c3O)(C3CC3)OC2)CC[C@@H]1c1cccc(C(=O)O)c1.O=C(O)[C@H]1CN([C@@H]2CC[C@@](C(=O)NCc3cc(F)cc(C(F)(F)F)c3)(C3CC3)OC2)CC[C@@H]1c1ccc(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.O=C(O)c1cc(NC2CCCN([C@@H]3CC[C@@](C(=O)NCc4cc(F)cc(C(F)(F)F)c4)(C4CC4)OC3)C2)ccc1F.O=C(O)c1ccc(F)c(C2CCN([C@@H]3CC[C@@](C(=O)NCc4cc(F)cc(C(F)(F)F)c4)(C4CC4)OC3)CC2)c1.
What is the InChIKey of 3-[(3R,4S)-1-[(3R,6S)-6-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[(1R)-1-[3-(trifluoromethyl)phenyl]propyl]oxane-2-carboxamide;(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;3-[(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-3-yl]amino]-2-fluorobenzoic acid;3-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-4-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?
The InChIKey is MMVPIFXZOBLUJF-NMUHSLRUSA-N. The full InChI is InChI=1S/C30H34ClF3N2O5.C30H34F4N2O4.C30H36F4N2O2.C29H32F5N3O4.2C29H31F5N2O4.C28H31F4N3O4/c1-17-15-36(10-8-24(17)18-3-2-4-19(11-18)27(38)39)23-7-9-29(41-16-23,21-5-6-21)28(40)35-14-20-12-22(30(32,33)34)13-25(31)26(20)37;1-18-16-36(10-8-26(18)20-3-2-4-21(13-20)27(37)38)25-7-9-29(40-17-25,22-5-6-22)28(39)35-15-19-11-23(30(32,33)34)14-24(31)12-19;1-2-27(22-4-3-5-24(18-22)30(32,33)34)35-28(37)29(23-8-9-23)15-12-26(19-38-29)36-16-13-21(14-17-36)20-6-10-25(31)11-7-20;30-20-11-17(10-19(12-20)29(32,33)34)14-35-27(40)28(18-3-4-18)8-7-23(16-41-28)37-9-1-2-22(15-37)36-21-5-6-25(31)24(13-21)26(38)39;30-21-5-1-18(2-6-21)24-8-10-36(15-25(24)26(37)38)23-7-9-28(40-16-23,19-3-4-19)27(39)35-14-17-11-20(29(32,33)34)13-22(31)12-17;30-22-12-17(11-21(14-22)29(32,33)34)15-35-27(39)28(20-2-3-20)8-5-23(16-40-28)36-9-6-18(7-10-36)24-13-19(26(37)38)1-4-25(24)31;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/h2-4,11-13,17,21,23-24,37H,5-10,14-16H2,1H3,(H,35,40)(H,38,39);2-4,11-14,18,22,25-26H,5-10,15-17H2,1H3,(H,35,39)(H,37,38);3-7,10-11,18,21,23,26-27H,2,8-9,12-17,19H2,1H3,(H,35,37);5-6,10-13,18,22-23,36H,1-4,7-9,14-16H2,(H,35,40)(H,38,39);1-2,5-6,11-13,19,23-25H,3-4,7-10,14-16H2,(H,35,39)(H,37,38);1,4,11-14,18,20,23H,2-3,5-10,15-16H2,(H,35,39)(H,37,38);4,8,11-14,18,20,23H,1-3,5-7,9-10,15-16H2,(H,34,38)(H,36,37)/t17-,23+,24-,29-;18-,25-,26-,29+;26-,27-,29+;22?,23-,28+;23-,24-,25+,28+;23-,28+;23-,27+/m0111111/s1.
What are the key properties of 3-[(3R,4S)-1-[(3R,6S)-6-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[(1R)-1-[3-(trifluoromethyl)phenyl]propyl]oxane-2-carboxamide;(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;3-[(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-3-yl]amino]-2-fluorobenzoic acid;3-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-4-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?
3-[(3R,4S)-1-[(3R,6S)-6-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[(1R)-1-[3-(trifluoromethyl)phenyl]propyl]oxane-2-carboxamide;(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;3-[(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-3-yl]amino]-2-fluorobenzoic acid;3-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-4-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 has a molecular weight of 3954.56 g/mol, XLogP of 38.65, 50 rotatable bonds, 15 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-1-[(3R,6S)-6-[[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[(1R)-1-[3-(trifluoromethyl)phenyl]propyl]oxane-2-carboxamide;(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;3-[(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-3-yl]amino]-2-fluorobenzoic acid;3-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-4-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 is sourced from PubChem (CID 159612247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).