[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxan-2-yl]-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;methyl 5-[1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoate

C211H230F32N14O27 — CID 159223005

IUPAC[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxan-2-yl]-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;methyl 5-[1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoate
SMILESCOC(=O)c1cc(C2CCN([C@@H]3CC[C@@](C(=O)N4COc5c(F)cc(C(F)(F)F)cc5C4)(C4CC4)OC3)CC2)ccc1F.C[C@H]1CN([C@@H]2CC[C@@](C(=O)N3COc4c(F)cc(C(F)(F)F)cc4C3)(C3CC3)OC2)CC[C@@H]1c1cccc(C(=O)O)c1.C[C@H]1CN([C@@H]2CC[C@@](C(=O)NCc3cc(F)cc(C(F)(F)F)c3)(C3CC3)OC2)CC[C@@H]1c1cccc(C(=O)O)c1.O=C(N1CCc2c(F)cc(C(F)(F)F)cc2C1)[C@@]1(C2CC2)CC[C@@H](N2CCC(c3ccc(F)cc3)CC2)CO1.O=C(NCc1cccc(C(F)(F)F)c1)[C@@]1(C2CC2)CC[C@@H](N2CCC(c3ccc(F)cc3)CC2)CO1.O=C(O)[C@@H]1CN([C@@H]2CC[C@@](C(=O)N3COc4c(F)cc(C(F)(F)F)cc4C3)(C3CC3)OC2)CC[C@H]1c1ccc(F)cc1.O=C(O)c1cc(C2CCN([C@@H]3CC[C@@](C(=O)N4CCc5c(F)cc(C(F)(F)F)cc5C4)(C4CC4)OC3)CC2)ccc1F
InChIInChI=1S/C31H33F5N2O5.C31H33F5N2O4.C31H34F4N2O5.C30H31F5N2O5.C30H33F5N2O2.C30H34F4N2O4.C28H32F4N2O2/c1-41-28(39)24-13-19(2-5-25(24)32)18-7-10-37(11-8-18)23-6-9-30(43-16-23,21-3-4-21)29(40)38-15-20-12-22(31(34,35)36)14-26(33)27(20)42-17-38;32-26-4-1-19(14-25(26)28(39)40)18-6-10-37(11-7-18)23-5-9-30(42-17-23,21-2-3-21)29(41)38-12-8-24-20(16-38)13-22(15-27(24)33)31(34,35)36;1-18-14-36(10-8-25(18)19-3-2-4-20(11-19)28(38)39)24-7-9-30(42-16-24,22-5-6-22)29(40)37-15-21-12-23(31(33,34)35)13-26(32)27(21)41-17-37;31-21-5-1-17(2-6-21)23-8-10-36(14-24(23)27(38)39)22-7-9-29(42-15-22,19-3-4-19)28(40)37-13-18-11-20(30(33,34)35)12-25(32)26(18)41-16-37;31-24-5-1-19(2-6-24)20-8-12-36(13-9-20)25-7-11-29(39-18-25,22-3-4-22)28(38)37-14-10-26-21(17-37)15-23(16-27(26)32)30(33,34)35;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;29-24-8-4-20(5-9-24)21-11-14-34(15-12-21)25-10-13-27(36-18-25,22-6-7-22)26(35)33-17-19-2-1-3-23(16-19)28(30,31)32/h2,5,12-14,18,21,23H,3-4,6-11,15-17H2,1H3;1,4,13-15,18,21,23H,2-3,5-12,16-17H2,(H,39,40);2-4,11-13,18,22,24-25H,5-10,14-17H2,1H3,(H,38,39);1-2,5-6,11-12,19,22-24H,3-4,7-10,13-16H2,(H,38,39);1-2,5-6,15-16,20,22,25H,3-4,7-14,17-18H2;2-4,11-14,18,22,25-26H,5-10,15-17H2,1H3,(H,35,39)(H,37,38);1-5,8-9,16,21-22,25H,6-7,10-15,17-18H2,(H,33,35)/t2*23-,30+;18-,24+,25-,30-;22-,23+,24-,29+;25-,29+;18-,25+,26-,29-;25-,27+/m1101101/s1
InChIKeyKRXXFYKYWNFYKG-MPBCLQEZSA-N
MW4002.17 g/mol
LogP39.64
Rot. Bonds37

About [(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxan-2-yl]-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;methyl 5-[1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoate

[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxan-2-yl]-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;methyl 5-[1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoate (PubChem CID 159223005) has the molecular formula C211H230F32N14O27 and a molecular weight of 4002.17 g/mol. Its IUPAC name is [(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxan-2-yl]-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;methyl 5-[1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoate.

Molecular Properties

Compound Name[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxan-2-yl]-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;methyl 5-[1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoate
PubChem CID159223005
Molecular FormulaC211H230F32N14O27
Molecular Weight4002.17 g/mol
Exact Mass3999.65
IUPAC Name[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxan-2-yl]-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;methyl 5-[1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoate
SMILESCOC(=O)c1cc(C2CCN([C@@H]3CC[C@@](C(=O)N4COc5c(F)cc(C(F)(F)F)cc5C4)(C4CC4)OC3)CC2)ccc1F.C[C@H]1CN([C@@H]2CC[C@@](C(=O)N3COc4c(F)cc(C(F)(F)F)cc4C3)(C3CC3)OC2)CC[C@@H]1c1cccc(C(=O)O)c1.C[C@H]1CN([C@@H]2CC[C@@](C(=O)NCc3cc(F)cc(C(F)(F)F)c3)(C3CC3)OC2)CC[C@@H]1c1cccc(C(=O)O)c1.O=C(N1CCc2c(F)cc(C(F)(F)F)cc2C1)[C@@]1(C2CC2)CC[C@@H](N2CCC(c3ccc(F)cc3)CC2)CO1.O=C(NCc1cccc(C(F)(F)F)c1)[C@@]1(C2CC2)CC[C@@H](N2CCC(c3ccc(F)cc3)CC2)CO1.O=C(O)[C@@H]1CN([C@@H]2CC[C@@](C(=O)N3COc4c(F)cc(C(F)(F)F)cc4C3)(C3CC3)OC2)CC[C@H]1c1ccc(F)cc1.O=C(O)c1cc(C2CCN([C@@H]3CC[C@@](C(=O)N4CCc5c(F)cc(C(F)(F)F)cc5C4)(C4CC4)OC3)CC2)ccc1F
InChIInChI=1S/C31H33F5N2O5.C31H33F5N2O4.C31H34F4N2O5.C30H31F5N2O5.C30H33F5N2O2.C30H34F4N2O4.C28H32F4N2O2/c1-41-28(39)24-13-19(2-5-25(24)32)18-7-10-37(11-8-18)23-6-9-30(43-16-23,21-3-4-21)29(40)38-15-20-12-22(31(34,35)36)14-26(33)27(20)42-17-38;32-26-4-1-19(14-25(26)28(39)40)18-6-10-37(11-7-18)23-5-9-30(42-17-23,21-2-3-21)29(41)38-12-8-24-20(16-38)13-22(15-27(24)33)31(34,35)36;1-18-14-36(10-8-25(18)19-3-2-4-20(11-19)28(38)39)24-7-9-30(42-16-24,22-5-6-22)29(40)37-15-21-12-23(31(33,34)35)13-26(32)27(21)41-17-37;31-21-5-1-17(2-6-21)23-8-10-36(14-24(23)27(38)39)22-7-9-29(42-15-22,19-3-4-19)28(40)37-13-18-11-20(30(33,34)35)12-25(32)26(18)41-16-37;31-24-5-1-19(2-6-24)20-8-12-36(13-9-20)25-7-11-29(39-18-25,22-3-4-22)28(38)37-14-10-26-21(17-37)15-23(16-27(26)32)30(33,34)35;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;29-24-8-4-20(5-9-24)21-11-14-34(15-12-21)25-10-13-27(36-18-25,22-6-7-22)26(35)33-17-19-2-1-3-23(16-19)28(30,31)32/h2,5,12-14,18,21,23H,3-4,6-11,15-17H2,1H3;1,4,13-15,18,21,23H,2-3,5-12,16-17H2,(H,39,40);2-4,11-13,18,22,24-25H,5-10,14-17H2,1H3,(H,38,39);1-2,5-6,11-12,19,22-24H,3-4,7-10,13-16H2,(H,38,39);1-2,5-6,15-16,20,22,25H,3-4,7-14,17-18H2;2-4,11-14,18,22,25-26H,5-10,15-17H2,1H3,(H,35,39)(H,37,38);1-5,8-9,16,21-22,25H,6-7,10-15,17-18H2,(H,33,35)/t2*23-,30+;18-,24+,25-,30-;22-,23+,24-,29+;25-,29+;18-,25+,26-,29-;25-,27+/m1101101/s1
InChIKeyKRXXFYKYWNFYKG-MPBCLQEZSA-N
XLogP39.64
TPSA450.23 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds37
Heavy Atoms284
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004002.17
LogP ≤ 539.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

Analyze [(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxan-2-yl]-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;methyl 5-[1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxan-2-yl]-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;methyl 5-[1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoate?
The IUPAC name of [(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxan-2-yl]-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;methyl 5-[1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoate (CID 159223005) is [(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxan-2-yl]-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;methyl 5-[1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoate.
What is the SMILES notation for [(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxan-2-yl]-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;methyl 5-[1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoate?
The canonical SMILES for [(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxan-2-yl]-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;methyl 5-[1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoate is COC(=O)c1cc(C2CCN([C@@H]3CC[C@@](C(=O)N4COc5c(F)cc(C(F)(F)F)cc5C4)(C4CC4)OC3)CC2)ccc1F.C[C@H]1CN([C@@H]2CC[C@@](C(=O)N3COc4c(F)cc(C(F)(F)F)cc4C3)(C3CC3)OC2)CC[C@@H]1c1cccc(C(=O)O)c1.C[C@H]1CN([C@@H]2CC[C@@](C(=O)NCc3cc(F)cc(C(F)(F)F)c3)(C3CC3)OC2)CC[C@@H]1c1cccc(C(=O)O)c1.O=C(N1CCc2c(F)cc(C(F)(F)F)cc2C1)[C@@]1(C2CC2)CC[C@@H](N2CCC(c3ccc(F)cc3)CC2)CO1.O=C(NCc1cccc(C(F)(F)F)c1)[C@@]1(C2CC2)CC[C@@H](N2CCC(c3ccc(F)cc3)CC2)CO1.O=C(O)[C@@H]1CN([C@@H]2CC[C@@](C(=O)N3COc4c(F)cc(C(F)(F)F)cc4C3)(C3CC3)OC2)CC[C@H]1c1ccc(F)cc1.O=C(O)c1cc(C2CCN([C@@H]3CC[C@@](C(=O)N4CCc5c(F)cc(C(F)(F)F)cc5C4)(C4CC4)OC3)CC2)ccc1F.
What is the InChIKey of [(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxan-2-yl]-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;methyl 5-[1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoate?
The InChIKey is KRXXFYKYWNFYKG-MPBCLQEZSA-N. The full InChI is InChI=1S/C31H33F5N2O5.C31H33F5N2O4.C31H34F4N2O5.C30H31F5N2O5.C30H33F5N2O2.C30H34F4N2O4.C28H32F4N2O2/c1-41-28(39)24-13-19(2-5-25(24)32)18-7-10-37(11-8-18)23-6-9-30(43-16-23,21-3-4-21)29(40)38-15-20-12-22(31(34,35)36)14-26(33)27(20)42-17-38;32-26-4-1-19(14-25(26)28(39)40)18-6-10-37(11-7-18)23-5-9-30(42-17-23,21-2-3-21)29(41)38-12-8-24-20(16-38)13-22(15-27(24)33)31(34,35)36;1-18-14-36(10-8-25(18)19-3-2-4-20(11-19)28(38)39)24-7-9-30(42-16-24,22-5-6-22)29(40)37-15-21-12-23(31(33,34)35)13-26(32)27(21)41-17-37;31-21-5-1-17(2-6-21)23-8-10-36(14-24(23)27(38)39)22-7-9-29(42-15-22,19-3-4-19)28(40)37-13-18-11-20(30(33,34)35)12-25(32)26(18)41-16-37;31-24-5-1-19(2-6-24)20-8-12-36(13-9-20)25-7-11-29(39-18-25,22-3-4-22)28(38)37-14-10-26-21(17-37)15-23(16-27(26)32)30(33,34)35;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;29-24-8-4-20(5-9-24)21-11-14-34(15-12-21)25-10-13-27(36-18-25,22-6-7-22)26(35)33-17-19-2-1-3-23(16-19)28(30,31)32/h2,5,12-14,18,21,23H,3-4,6-11,15-17H2,1H3;1,4,13-15,18,21,23H,2-3,5-12,16-17H2,(H,39,40);2-4,11-13,18,22,24-25H,5-10,14-17H2,1H3,(H,38,39);1-2,5-6,11-12,19,22-24H,3-4,7-10,13-16H2,(H,38,39);1-2,5-6,15-16,20,22,25H,3-4,7-14,17-18H2;2-4,11-14,18,22,25-26H,5-10,15-17H2,1H3,(H,35,39)(H,37,38);1-5,8-9,16,21-22,25H,6-7,10-15,17-18H2,(H,33,35)/t2*23-,30+;18-,24+,25-,30-;22-,23+,24-,29+;25-,29+;18-,25+,26-,29-;25-,27+/m1101101/s1.
What are the key properties of [(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxan-2-yl]-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;methyl 5-[1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoate?
[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxan-2-yl]-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;methyl 5-[1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoate has a molecular weight of 4002.17 g/mol, XLogP of 39.64, 37 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxan-2-yl]-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[5-fluoro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;methyl 5-[1-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoate is sourced from PubChem (CID 159223005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).