5-[(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]-2-fluorobenzoic acid;5-[(3R,4S)-1-[4-[5-chloro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-cyclopropylcyclohexyl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid;5-[(3R,4S)-1-[(3R,6S)-6-[[3-chloro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[[3-ethoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid

C186H208Cl2F26N12O25 — CID 157380415

IUPAC5-[(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]-2-fluorobenzoic acid;5-[(3R,4S)-1-[4-[5-chloro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-cyclopropylcyclohexyl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid;5-[(3R,4S)-1-[(3R,6S)-6-[[3-chloro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[[3-ethoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid
SMILESCCOc1cc(CNC(=O)[C@@]2(C3CC3)CC[C@@H](N3CC[C@H](c4cccc(C(=O)O)c4)[C@@H](C)C3)CO2)cc(C(F)(F)F)c1.COc1cc(CNC(=O)[C@@]2(C3CC3)CC[C@@H](N3CCC(c4ccc(F)cc4)CC3)CO2)cc(C(F)(F)F)c1.C[C@H]1CN(C2CCC(C(=O)N3CCc4c(Cl)cc(C(F)(F)F)cc4C3)(C3CC3)CC2)CC[C@@H]1c1ccc(F)c(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]1c1ccc(F)c(C(=O)O)c1.C[C@H]1CN([C@@H]2CC[C@@](C(=O)NCc3cc(Cl)cc(C(F)(F)F)c3)(C3CC3)OC2)CC[C@@H]1c1ccc(F)c(C(=O)O)c1.O=C(O)[C@@H]1CN([C@@H]2CC[C@@](C(=O)N3COc4ccc(C(F)(F)F)cc4C3)(C3CC3)OC2)CC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C33H37ClF4N2O3.C32H33F7N2O5.C32H39F3N2O5.C30H33ClF4N2O4.C30H32F4N2O5.C29H34F4N2O3/c1-19-17-39(12-8-25(19)20-2-5-29(35)27(15-20)30(41)42)24-6-10-32(11-7-24,22-3-4-22)31(43)40-13-9-26-21(18-40)14-23(16-28(26)34)33(36,37)38;1-17-13-40(9-7-23(17)18-2-5-26(33)24(11-18)28(42)43)22-6-8-30(46-15-22,20-3-4-20)29(44)41-14-19-10-21(31(34,35)36)12-25(32(37,38)39)27(19)45-16-41;1-3-41-27-14-21(13-25(16-27)32(33,34)35)17-36-30(40)31(24-7-8-24)11-9-26(19-42-31)37-12-10-28(20(2)18-37)22-5-4-6-23(15-22)29(38)39;1-17-15-37(9-7-24(17)19-2-5-26(32)25(12-19)27(38)39)23-6-8-29(41-16-23,20-3-4-20)28(40)36-14-18-10-21(30(33,34)35)13-22(31)11-18;31-22-6-1-18(2-7-22)24-10-12-35(15-25(24)27(37)38)23-9-11-29(41-16-23,20-3-4-20)28(39)36-14-19-13-21(30(32,33)34)5-8-26(19)40-17-36;1-37-26-15-19(14-23(16-26)29(31,32)33)17-34-27(36)28(22-4-5-22)11-8-25(18-38-28)35-12-9-21(10-13-35)20-2-6-24(30)7-3-20/h2,5,14-16,19,22,24-25H,3-4,6-13,17-18H2,1H3,(H,41,42);2,5,10-12,17,20,22-23H,3-4,6-9,13-16H2,1H3,(H,42,43);4-6,13-16,20,24,26,28H,3,7-12,17-19H2,1-2H3,(H,36,40)(H,38,39);2,5,10-13,17,20,23-24H,3-4,6-9,14-16H2,1H3,(H,36,40)(H,38,39);1-2,5-8,13,20,23-25H,3-4,9-12,14-17H2,(H,37,38);2-3,6-7,14-16,21-22,25H,4-5,8-13,17-18H2,1H3,(H,34,36)/t19-,24?,25-,32?;17-,22+,23-,30-;20-,26+,28-,31-;17-,23+,24-,29-;23-,24+,25-,29+;25-,28+/m000011/s1
InChIKeyBKUWDUCOBJCJHM-GIGJOXFQSA-N
MW3576.62 g/mol
LogP37.09
Rot. Bonds38

About 5-[(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]-2-fluorobenzoic acid;5-[(3R,4S)-1-[4-[5-chloro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-cyclopropylcyclohexyl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid;5-[(3R,4S)-1-[(3R,6S)-6-[[3-chloro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[[3-ethoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid

5-[(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]-2-fluorobenzoic acid;5-[(3R,4S)-1-[4-[5-chloro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-cyclopropylcyclohexyl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid;5-[(3R,4S)-1-[(3R,6S)-6-[[3-chloro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[[3-ethoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid (PubChem CID 157380415) has the molecular formula C186H208Cl2F26N12O25 and a molecular weight of 3576.62 g/mol. Its IUPAC name is 5-[(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]-2-fluorobenzoic acid;5-[(3R,4S)-1-[4-[5-chloro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-cyclopropylcyclohexyl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid;5-[(3R,4S)-1-[(3R,6S)-6-[[3-chloro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[[3-ethoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[(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]-2-fluorobenzoic acid;5-[(3R,4S)-1-[4-[5-chloro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-cyclopropylcyclohexyl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid;5-[(3R,4S)-1-[(3R,6S)-6-[[3-chloro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[[3-ethoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid
PubChem CID157380415
Molecular FormulaC186H208Cl2F26N12O25
Molecular Weight3576.62 g/mol
Exact Mass3573.43
IUPAC Name5-[(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]-2-fluorobenzoic acid;5-[(3R,4S)-1-[4-[5-chloro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-cyclopropylcyclohexyl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid;5-[(3R,4S)-1-[(3R,6S)-6-[[3-chloro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[[3-ethoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid
SMILESCCOc1cc(CNC(=O)[C@@]2(C3CC3)CC[C@@H](N3CC[C@H](c4cccc(C(=O)O)c4)[C@@H](C)C3)CO2)cc(C(F)(F)F)c1.COc1cc(CNC(=O)[C@@]2(C3CC3)CC[C@@H](N3CCC(c4ccc(F)cc4)CC3)CO2)cc(C(F)(F)F)c1.C[C@H]1CN(C2CCC(C(=O)N3CCc4c(Cl)cc(C(F)(F)F)cc4C3)(C3CC3)CC2)CC[C@@H]1c1ccc(F)c(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]1c1ccc(F)c(C(=O)O)c1.C[C@H]1CN([C@@H]2CC[C@@](C(=O)NCc3cc(Cl)cc(C(F)(F)F)c3)(C3CC3)OC2)CC[C@@H]1c1ccc(F)c(C(=O)O)c1.O=C(O)[C@@H]1CN([C@@H]2CC[C@@](C(=O)N3COc4ccc(C(F)(F)F)cc4C3)(C3CC3)OC2)CC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C33H37ClF4N2O3.C32H33F7N2O5.C32H39F3N2O5.C30H33ClF4N2O4.C30H32F4N2O5.C29H34F4N2O3/c1-19-17-39(12-8-25(19)20-2-5-29(35)27(15-20)30(41)42)24-6-10-32(11-7-24,22-3-4-22)31(43)40-13-9-26-21(18-40)14-23(16-28(26)34)33(36,37)38;1-17-13-40(9-7-23(17)18-2-5-26(33)24(11-18)28(42)43)22-6-8-30(46-15-22,20-3-4-20)29(44)41-14-19-10-21(31(34,35)36)12-25(32(37,38)39)27(19)45-16-41;1-3-41-27-14-21(13-25(16-27)32(33,34)35)17-36-30(40)31(24-7-8-24)11-9-26(19-42-31)37-12-10-28(20(2)18-37)22-5-4-6-23(15-22)29(38)39;1-17-15-37(9-7-24(17)19-2-5-26(32)25(12-19)27(38)39)23-6-8-29(41-16-23,20-3-4-20)28(40)36-14-18-10-21(30(33,34)35)13-22(31)11-18;31-22-6-1-18(2-7-22)24-10-12-35(15-25(24)27(37)38)23-9-11-29(41-16-23,20-3-4-20)28(39)36-14-19-13-21(30(32,33)34)5-8-26(19)40-17-36;1-37-26-15-19(14-23(16-26)29(31,32)33)17-34-27(36)28(22-4-5-22)11-8-25(18-38-28)35-12-9-21(10-13-35)20-2-6-24(30)7-3-20/h2,5,14-16,19,22,24-25H,3-4,6-13,17-18H2,1H3,(H,41,42);2,5,10-12,17,20,22-23H,3-4,6-9,13-16H2,1H3,(H,42,43);4-6,13-16,20,24,26,28H,3,7-12,17-19H2,1-2H3,(H,36,40)(H,38,39);2,5,10-13,17,20,23-24H,3-4,6-9,14-16H2,1H3,(H,36,40)(H,38,39);1-2,5-8,13,20,23-25H,3-4,9-12,14-17H2,(H,37,38);2-3,6-7,14-16,21-22,25H,4-5,8-13,17-18H2,1H3,(H,34,36)/t19-,24?,25-,32?;17-,22+,23-,30-;20-,26+,28-,31-;17-,23+,24-,29-;23-,24+,25-,29+;25-,28+/m000011/s1
InChIKeyBKUWDUCOBJCJHM-GIGJOXFQSA-N
XLogP37.09
TPSA437.24 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds38
Heavy Atoms251
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003576.62
LogP ≤ 537.09
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1026

Analyze 5-[(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]-2-fluorobenzoic acid;5-[(3R,4S)-1-[4-[5-chloro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-cyclopropylcyclohexyl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid;5-[(3R,4S)-1-[(3R,6S)-6-[[3-chloro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[[3-ethoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

5-[(3R,4S)-1-[(6S)-6-cyclopropyl-6-[[3-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid
CID 131992354
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
CID 122700534
ethyl 3-[(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoate
CID 122700692
5-[(2S)-4-[(6S)-6-[5-chloro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid
CID 131992312
(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;3-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-4-methylbenzoic acid;5-[1-[(6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]pyridine-3-carboxylic acid;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]carbamoyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[2-[3-(trifluoromethyl)phenyl]ethylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid
CID 165032655
[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]-(2-cyclopropyl-5-methyloxan-2-yl)methanone;2-fluoro-5-[(4S)-3-methylheptan-4-yl]benzoic acid
CID 145191861
methyl 5-[(2S)-4-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate
CID 164768912
2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide
CID 131992276
[(2S,5R)-2-cyclopropyl-5-[4-(4-fluoro-3-methylphenyl)piperidin-1-yl]oxan-2-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 134384234
(2S)-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-propan-2-yloxane-2-carboxamide
CID 131992284
3-[1-[(1R,3S)-3-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-3-propan-2-ylcyclopentyl]piperidin-4-yl]benzoic acid
CID 58617150
(4R)-1-[(3R,6S)-6-cyclopropyl-6-[1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethenyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid
CID 146521621

Frequently Asked Questions

What is the IUPAC name of 5-[(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]-2-fluorobenzoic acid;5-[(3R,4S)-1-[4-[5-chloro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-cyclopropylcyclohexyl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid;5-[(3R,4S)-1-[(3R,6S)-6-[[3-chloro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[[3-ethoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid?
The IUPAC name of 5-[(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]-2-fluorobenzoic acid;5-[(3R,4S)-1-[4-[5-chloro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-cyclopropylcyclohexyl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid;5-[(3R,4S)-1-[(3R,6S)-6-[[3-chloro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[[3-ethoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid (CID 157380415) is 5-[(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]-2-fluorobenzoic acid;5-[(3R,4S)-1-[4-[5-chloro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-cyclopropylcyclohexyl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid;5-[(3R,4S)-1-[(3R,6S)-6-[[3-chloro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[[3-ethoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 5-[(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]-2-fluorobenzoic acid;5-[(3R,4S)-1-[4-[5-chloro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-cyclopropylcyclohexyl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid;5-[(3R,4S)-1-[(3R,6S)-6-[[3-chloro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[[3-ethoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid?
The canonical SMILES for 5-[(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]-2-fluorobenzoic acid;5-[(3R,4S)-1-[4-[5-chloro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-cyclopropylcyclohexyl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid;5-[(3R,4S)-1-[(3R,6S)-6-[[3-chloro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[[3-ethoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid is CCOc1cc(CNC(=O)[C@@]2(C3CC3)CC[C@@H](N3CC[C@H](c4cccc(C(=O)O)c4)[C@@H](C)C3)CO2)cc(C(F)(F)F)c1.COc1cc(CNC(=O)[C@@]2(C3CC3)CC[C@@H](N3CCC(c4ccc(F)cc4)CC3)CO2)cc(C(F)(F)F)c1.C[C@H]1CN(C2CCC(C(=O)N3CCc4c(Cl)cc(C(F)(F)F)cc4C3)(C3CC3)CC2)CC[C@@H]1c1ccc(F)c(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]1c1ccc(F)c(C(=O)O)c1.C[C@H]1CN([C@@H]2CC[C@@](C(=O)NCc3cc(Cl)cc(C(F)(F)F)c3)(C3CC3)OC2)CC[C@@H]1c1ccc(F)c(C(=O)O)c1.O=C(O)[C@@H]1CN([C@@H]2CC[C@@](C(=O)N3COc4ccc(C(F)(F)F)cc4C3)(C3CC3)OC2)CC[C@H]1c1ccc(F)cc1.
What is the InChIKey of 5-[(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]-2-fluorobenzoic acid;5-[(3R,4S)-1-[4-[5-chloro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-cyclopropylcyclohexyl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid;5-[(3R,4S)-1-[(3R,6S)-6-[[3-chloro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[[3-ethoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid?
The InChIKey is BKUWDUCOBJCJHM-GIGJOXFQSA-N. The full InChI is InChI=1S/C33H37ClF4N2O3.C32H33F7N2O5.C32H39F3N2O5.C30H33ClF4N2O4.C30H32F4N2O5.C29H34F4N2O3/c1-19-17-39(12-8-25(19)20-2-5-29(35)27(15-20)30(41)42)24-6-10-32(11-7-24,22-3-4-22)31(43)40-13-9-26-21(18-40)14-23(16-28(26)34)33(36,37)38;1-17-13-40(9-7-23(17)18-2-5-26(33)24(11-18)28(42)43)22-6-8-30(46-15-22,20-3-4-20)29(44)41-14-19-10-21(31(34,35)36)12-25(32(37,38)39)27(19)45-16-41;1-3-41-27-14-21(13-25(16-27)32(33,34)35)17-36-30(40)31(24-7-8-24)11-9-26(19-42-31)37-12-10-28(20(2)18-37)22-5-4-6-23(15-22)29(38)39;1-17-15-37(9-7-24(17)19-2-5-26(32)25(12-19)27(38)39)23-6-8-29(41-16-23,20-3-4-20)28(40)36-14-18-10-21(30(33,34)35)13-22(31)11-18;31-22-6-1-18(2-7-22)24-10-12-35(15-25(24)27(37)38)23-9-11-29(41-16-23,20-3-4-20)28(39)36-14-19-13-21(30(32,33)34)5-8-26(19)40-17-36;1-37-26-15-19(14-23(16-26)29(31,32)33)17-34-27(36)28(22-4-5-22)11-8-25(18-38-28)35-12-9-21(10-13-35)20-2-6-24(30)7-3-20/h2,5,14-16,19,22,24-25H,3-4,6-13,17-18H2,1H3,(H,41,42);2,5,10-12,17,20,22-23H,3-4,6-9,13-16H2,1H3,(H,42,43);4-6,13-16,20,24,26,28H,3,7-12,17-19H2,1-2H3,(H,36,40)(H,38,39);2,5,10-13,17,20,23-24H,3-4,6-9,14-16H2,1H3,(H,36,40)(H,38,39);1-2,5-8,13,20,23-25H,3-4,9-12,14-17H2,(H,37,38);2-3,6-7,14-16,21-22,25H,4-5,8-13,17-18H2,1H3,(H,34,36)/t19-,24?,25-,32?;17-,22+,23-,30-;20-,26+,28-,31-;17-,23+,24-,29-;23-,24+,25-,29+;25-,28+/m000011/s1.
What are the key properties of 5-[(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]-2-fluorobenzoic acid;5-[(3R,4S)-1-[4-[5-chloro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-cyclopropylcyclohexyl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid;5-[(3R,4S)-1-[(3R,6S)-6-[[3-chloro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[[3-ethoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid?
5-[(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]-2-fluorobenzoic acid;5-[(3R,4S)-1-[4-[5-chloro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-cyclopropylcyclohexyl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid;5-[(3R,4S)-1-[(3R,6S)-6-[[3-chloro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[[3-ethoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid has a molecular weight of 3576.62 g/mol, XLogP of 37.09, 38 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(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]-2-fluorobenzoic acid;5-[(3R,4S)-1-[4-[5-chloro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-cyclopropylcyclohexyl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid;5-[(3R,4S)-1-[(3R,6S)-6-[[3-chloro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[[3-ethoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 157380415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).