(3S,4R)-1-[(3R,6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;3-[(3R,4S)-1-[(3R,6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-[[3-chloro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[1-[(3R,6S)-6-[8-cyano-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxan-2-yl]-[6-(trifluoromethyl)-2,4-dihydropyrido[3,2-e][1,3]oxazin-3-yl]methanone;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]oxane-2-carboxamide;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid

C207H224Cl3F27N18O29 — CID 159775218

IUPAC(3S,4R)-1-[(3R,6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;3-[(3R,4S)-1-[(3R,6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-[[3-chloro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[1-[(3R,6S)-6-[8-cyano-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxan-2-yl]-[6-(trifluoromethyl)-2,4-dihydropyrido[3,2-e][1,3]oxazin-3-yl]methanone;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]oxane-2-carboxamide;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid
SMILESC[C@H]1CN([C@@H]2CC[C@@](C(=O)N3COc4c(Cl)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)N3COc4c(F)cc(C(F)(F)F)cc4C3)(C3CC3)OC2)CCN1c1ccc(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]1c1cccc(C(=O)O)c1.N#Cc1cc(C(F)(F)F)cc2c1OCN(C(=O)[C@@]1(C3CC3)CC[C@@H](N3CCC(c4ccc(F)c(C(=O)O)c4)CC3)CO1)C2.O=C(N1COc2ncc(C(F)(F)F)cc2C1)[C@@]1(C2CC2)CC[C@@H](N2CCC(c3ccc(F)cc3)CC2)CO1.O=C(NCc1cncc(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(Cl)cc(C(F)(F)F)cc4C3)(C3CC3)OC2)CC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C31H34ClF3N2O5.C31H31F4N3O5.C30H31ClF4N2O5.C30H34ClF3N2O4.C30H32F5N3O5.C28H31F4N3O3.C27H31F4N3O2/c1-18-14-36(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;32-26-4-1-19(13-25(26)28(39)40)18-6-9-37(10-7-18)24-5-8-30(43-16-24,22-2-3-22)29(41)38-15-21-12-23(31(33,34)35)11-20(14-36)27(21)42-17-38;31-25-12-20(30(33,34)35)11-18-13-37(16-41-26(18)25)28(40)29(19-3-4-19)9-7-22(15-42-29)36-10-8-23(24(14-36)27(38)39)17-1-5-21(32)6-2-17;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;1-17-13-36(8-9-38(17)21-4-5-24(31)23(12-21)27(39)40)22-6-7-29(43-15-22,19-2-3-19)28(41)37-14-18-10-20(30(33,34)35)11-25(32)26(18)42-16-37;29-23-5-1-18(2-6-23)19-8-11-34(12-9-19)24-7-10-27(38-16-24,21-3-4-21)26(36)35-15-20-13-22(28(30,31)32)14-33-25(20)37-17-35;28-23-5-1-19(2-6-23)20-8-11-34(12-9-20)24-7-10-26(36-17-24,21-3-4-21)25(35)33-15-18-13-22(16-32-14-18)27(29,30)31/h2-4,11-13,18,22,24-25H,5-10,14-17H2,1H3,(H,38,39);1,4,11-13,18,22,24H,2-3,5-10,15-17H2,(H,39,40);1-2,5-6,11-12,19,22-24H,3-4,7-10,13-16H2,(H,38,39);2-4,11-14,18,22,25-26H,5-10,15-17H2,1H3,(H,35,39)(H,37,38);4-5,10-12,17,19,22H,2-3,6-9,13-16H2,1H3,(H,39,40);1-2,5-6,13-14,19,21,24H,3-4,7-12,15-17H2;1-2,5-6,13-14,16,20-21,24H,3-4,7-12,15,17H2,(H,33,35)/t18-,24+,25-,30-;24-,30+;22-,23+,24-,29+;18-,25+,26-,29-;17-,22+,29-;24-,27+;24-,26+/m0110011/s1
InChIKeyNGQMEDJBIUHUQM-WKTVZMIBSA-N
MW4047.47 g/mol
LogP38.40
Rot. Bonds37

About (3S,4R)-1-[(3R,6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;3-[(3R,4S)-1-[(3R,6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-[[3-chloro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[1-[(3R,6S)-6-[8-cyano-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxan-2-yl]-[6-(trifluoromethyl)-2,4-dihydropyrido[3,2-e][1,3]oxazin-3-yl]methanone;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]oxane-2-carboxamide;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid

(3S,4R)-1-[(3R,6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;3-[(3R,4S)-1-[(3R,6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-[[3-chloro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[1-[(3R,6S)-6-[8-cyano-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxan-2-yl]-[6-(trifluoromethyl)-2,4-dihydropyrido[3,2-e][1,3]oxazin-3-yl]methanone;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]oxane-2-carboxamide;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid (PubChem CID 159775218) has the molecular formula C207H224Cl3F27N18O29 and a molecular weight of 4047.47 g/mol. Its IUPAC name is (3S,4R)-1-[(3R,6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;3-[(3R,4S)-1-[(3R,6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-[[3-chloro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[1-[(3R,6S)-6-[8-cyano-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxan-2-yl]-[6-(trifluoromethyl)-2,4-dihydropyrido[3,2-e][1,3]oxazin-3-yl]methanone;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]oxane-2-carboxamide;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name(3S,4R)-1-[(3R,6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;3-[(3R,4S)-1-[(3R,6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-[[3-chloro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[1-[(3R,6S)-6-[8-cyano-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxan-2-yl]-[6-(trifluoromethyl)-2,4-dihydropyrido[3,2-e][1,3]oxazin-3-yl]methanone;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]oxane-2-carboxamide;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid
PubChem CID159775218
Molecular FormulaC207H224Cl3F27N18O29
Molecular Weight4047.47 g/mol
Exact Mass4043.52
IUPAC Name(3S,4R)-1-[(3R,6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;3-[(3R,4S)-1-[(3R,6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-[[3-chloro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[1-[(3R,6S)-6-[8-cyano-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxan-2-yl]-[6-(trifluoromethyl)-2,4-dihydropyrido[3,2-e][1,3]oxazin-3-yl]methanone;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]oxane-2-carboxamide;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid
SMILESC[C@H]1CN([C@@H]2CC[C@@](C(=O)N3COc4c(Cl)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)N3COc4c(F)cc(C(F)(F)F)cc4C3)(C3CC3)OC2)CCN1c1ccc(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]1c1cccc(C(=O)O)c1.N#Cc1cc(C(F)(F)F)cc2c1OCN(C(=O)[C@@]1(C3CC3)CC[C@@H](N3CCC(c4ccc(F)c(C(=O)O)c4)CC3)CO1)C2.O=C(N1COc2ncc(C(F)(F)F)cc2C1)[C@@]1(C2CC2)CC[C@@H](N2CCC(c3ccc(F)cc3)CC2)CO1.O=C(NCc1cncc(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(Cl)cc(C(F)(F)F)cc4C3)(C3CC3)OC2)CC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C31H34ClF3N2O5.C31H31F4N3O5.C30H31ClF4N2O5.C30H34ClF3N2O4.C30H32F5N3O5.C28H31F4N3O3.C27H31F4N3O2/c1-18-14-36(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;32-26-4-1-19(13-25(26)28(39)40)18-6-9-37(10-7-18)24-5-8-30(43-16-24,22-2-3-22)29(41)38-15-21-12-23(31(33,34)35)11-20(14-36)27(21)42-17-38;31-25-12-20(30(33,34)35)11-18-13-37(16-41-26(18)25)28(40)29(19-3-4-19)9-7-22(15-42-29)36-10-8-23(24(14-36)27(38)39)17-1-5-21(32)6-2-17;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;1-17-13-36(8-9-38(17)21-4-5-24(31)23(12-21)27(39)40)22-6-7-29(43-15-22,19-2-3-19)28(41)37-14-18-10-20(30(33,34)35)11-25(32)26(18)42-16-37;29-23-5-1-18(2-6-23)19-8-11-34(12-9-19)24-7-10-27(38-16-24,21-3-4-21)26(36)35-15-20-13-22(28(30,31)32)14-33-25(20)37-17-35;28-23-5-1-19(2-6-23)20-8-11-34(12-9-20)24-7-10-26(36-17-24,21-3-4-21)25(35)33-15-18-13-22(16-32-14-18)27(29,30)31/h2-4,11-13,18,22,24-25H,5-10,14-17H2,1H3,(H,38,39);1,4,11-13,18,22,24H,2-3,5-10,15-17H2,(H,39,40);1-2,5-6,11-12,19,22-24H,3-4,7-10,13-16H2,(H,38,39);2-4,11-14,18,22,25-26H,5-10,15-17H2,1H3,(H,35,39)(H,37,38);4-5,10-12,17,19,22H,2-3,6-9,13-16H2,1H3,(H,39,40);1-2,5-6,13-14,19,21,24H,3-4,7-12,15-17H2;1-2,5-6,13-14,16,20-21,24H,3-4,7-12,15,17H2,(H,33,35)/t18-,24+,25-,30-;24-,30+;22-,23+,24-,29+;18-,25+,26-,29-;17-,22+,29-;24-,27+;24-,26+/m0110011/s1
InChIKeyNGQMEDJBIUHUQM-WKTVZMIBSA-N
XLogP38.40
TPSA532.50 Ų
H-Bond Donors7
H-Bond Acceptors35
Rotatable Bonds37
Heavy Atoms284
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004047.47
LogP ≤ 538.40
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1035

Analyze (3S,4R)-1-[(3R,6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;3-[(3R,4S)-1-[(3R,6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-[[3-chloro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[1-[(3R,6S)-6-[8-cyano-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxan-2-yl]-[6-(trifluoromethyl)-2,4-dihydropyrido[3,2-e][1,3]oxazin-3-yl]methanone;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]oxane-2-carboxamide;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(3R,6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;3-[(3R,4S)-1-[(3R,6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-[[3-chloro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[1-[(3R,6S)-6-[8-cyano-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxan-2-yl]-[6-(trifluoromethyl)-2,4-dihydropyrido[3,2-e][1,3]oxazin-3-yl]methanone;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]oxane-2-carboxamide;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid?
The IUPAC name of (3S,4R)-1-[(3R,6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;3-[(3R,4S)-1-[(3R,6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-[[3-chloro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[1-[(3R,6S)-6-[8-cyano-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxan-2-yl]-[6-(trifluoromethyl)-2,4-dihydropyrido[3,2-e][1,3]oxazin-3-yl]methanone;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]oxane-2-carboxamide;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid (CID 159775218) is (3S,4R)-1-[(3R,6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;3-[(3R,4S)-1-[(3R,6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-[[3-chloro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[1-[(3R,6S)-6-[8-cyano-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxan-2-yl]-[6-(trifluoromethyl)-2,4-dihydropyrido[3,2-e][1,3]oxazin-3-yl]methanone;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]oxane-2-carboxamide;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid.
What is the SMILES notation for (3S,4R)-1-[(3R,6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;3-[(3R,4S)-1-[(3R,6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-[[3-chloro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[1-[(3R,6S)-6-[8-cyano-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxan-2-yl]-[6-(trifluoromethyl)-2,4-dihydropyrido[3,2-e][1,3]oxazin-3-yl]methanone;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]oxane-2-carboxamide;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid?
The canonical SMILES for (3S,4R)-1-[(3R,6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;3-[(3R,4S)-1-[(3R,6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-[[3-chloro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[1-[(3R,6S)-6-[8-cyano-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxan-2-yl]-[6-(trifluoromethyl)-2,4-dihydropyrido[3,2-e][1,3]oxazin-3-yl]methanone;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]oxane-2-carboxamide;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid is C[C@H]1CN([C@@H]2CC[C@@](C(=O)N3COc4c(Cl)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)N3COc4c(F)cc(C(F)(F)F)cc4C3)(C3CC3)OC2)CCN1c1ccc(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]1c1cccc(C(=O)O)c1.N#Cc1cc(C(F)(F)F)cc2c1OCN(C(=O)[C@@]1(C3CC3)CC[C@@H](N3CCC(c4ccc(F)c(C(=O)O)c4)CC3)CO1)C2.O=C(N1COc2ncc(C(F)(F)F)cc2C1)[C@@]1(C2CC2)CC[C@@H](N2CCC(c3ccc(F)cc3)CC2)CO1.O=C(NCc1cncc(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(Cl)cc(C(F)(F)F)cc4C3)(C3CC3)OC2)CC[C@H]1c1ccc(F)cc1.
What is the InChIKey of (3S,4R)-1-[(3R,6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;3-[(3R,4S)-1-[(3R,6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-[[3-chloro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[1-[(3R,6S)-6-[8-cyano-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxan-2-yl]-[6-(trifluoromethyl)-2,4-dihydropyrido[3,2-e][1,3]oxazin-3-yl]methanone;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]oxane-2-carboxamide;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid?
The InChIKey is NGQMEDJBIUHUQM-WKTVZMIBSA-N. The full InChI is InChI=1S/C31H34ClF3N2O5.C31H31F4N3O5.C30H31ClF4N2O5.C30H34ClF3N2O4.C30H32F5N3O5.C28H31F4N3O3.C27H31F4N3O2/c1-18-14-36(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;32-26-4-1-19(13-25(26)28(39)40)18-6-9-37(10-7-18)24-5-8-30(43-16-24,22-2-3-22)29(41)38-15-21-12-23(31(33,34)35)11-20(14-36)27(21)42-17-38;31-25-12-20(30(33,34)35)11-18-13-37(16-41-26(18)25)28(40)29(19-3-4-19)9-7-22(15-42-29)36-10-8-23(24(14-36)27(38)39)17-1-5-21(32)6-2-17;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;1-17-13-36(8-9-38(17)21-4-5-24(31)23(12-21)27(39)40)22-6-7-29(43-15-22,19-2-3-19)28(41)37-14-18-10-20(30(33,34)35)11-25(32)26(18)42-16-37;29-23-5-1-18(2-6-23)19-8-11-34(12-9-19)24-7-10-27(38-16-24,21-3-4-21)26(36)35-15-20-13-22(28(30,31)32)14-33-25(20)37-17-35;28-23-5-1-19(2-6-23)20-8-11-34(12-9-20)24-7-10-26(36-17-24,21-3-4-21)25(35)33-15-18-13-22(16-32-14-18)27(29,30)31/h2-4,11-13,18,22,24-25H,5-10,14-17H2,1H3,(H,38,39);1,4,11-13,18,22,24H,2-3,5-10,15-17H2,(H,39,40);1-2,5-6,11-12,19,22-24H,3-4,7-10,13-16H2,(H,38,39);2-4,11-14,18,22,25-26H,5-10,15-17H2,1H3,(H,35,39)(H,37,38);4-5,10-12,17,19,22H,2-3,6-9,13-16H2,1H3,(H,39,40);1-2,5-6,13-14,19,21,24H,3-4,7-12,15-17H2;1-2,5-6,13-14,16,20-21,24H,3-4,7-12,15,17H2,(H,33,35)/t18-,24+,25-,30-;24-,30+;22-,23+,24-,29+;18-,25+,26-,29-;17-,22+,29-;24-,27+;24-,26+/m0110011/s1.
What are the key properties of (3S,4R)-1-[(3R,6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;3-[(3R,4S)-1-[(3R,6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-[[3-chloro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[1-[(3R,6S)-6-[8-cyano-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxan-2-yl]-[6-(trifluoromethyl)-2,4-dihydropyrido[3,2-e][1,3]oxazin-3-yl]methanone;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]oxane-2-carboxamide;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid?
(3S,4R)-1-[(3R,6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;3-[(3R,4S)-1-[(3R,6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-[[3-chloro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[1-[(3R,6S)-6-[8-cyano-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxan-2-yl]-[6-(trifluoromethyl)-2,4-dihydropyrido[3,2-e][1,3]oxazin-3-yl]methanone;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]oxane-2-carboxamide;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid has a molecular weight of 4047.47 g/mol, XLogP of 38.40, 37 rotatable bonds, 7 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(3R,6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;3-[(3R,4S)-1-[(3R,6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-[[3-chloro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[1-[(3R,6S)-6-[8-cyano-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxan-2-yl]-[6-(trifluoromethyl)-2,4-dihydropyrido[3,2-e][1,3]oxazin-3-yl]methanone;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]oxane-2-carboxamide;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-fluoro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 159775218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).