(2S,5R)-5-[(3S,4R)-4-(3-carbamoylphenyl)-3-methylpiperidin-1-yl]-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;bis(5-[1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic 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-4-yl]-2-fluorobenzoic acid;(2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(4-pyridin-4-ylpiperidin-1-yl)oxane-2-carboxamide

C212H239F29N16O31 — CID 164971087

IUPAC(2S,5R)-5-[(3S,4R)-4-(3-carbamoylphenyl)-3-methylpiperidin-1-yl]-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;bis(5-[1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic 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-4-yl]-2-fluorobenzoic acid;(2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(4-pyridin-4-ylpiperidin-1-yl)oxane-2-carboxamide
SMILESCCOc1cc(C(F)(F)F)cc2c1OCN(C(=O)[C@@]1(C3CC3)CC[C@@H](N3CCC(c4ccc(F)c(C(=O)O)c4)CC3)CO1)C2.CCOc1cc(C(F)(F)F)cc2c1OCN(C(=O)[C@@]1(C3CC3)CC[C@@H](N3CCC(c4ccc(F)c(C(=O)O)c4)CC3)CO1)C2.CCOc1cc(C(F)(F)F)cc2c1OCN(C(=O)[C@@]1(C3CC3)CC[C@@H](N3CC[C@@H](c4ccc(F)cc4)[C@H](C(=O)O)C3)CO1)C2.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(F)cc(C(F)(F)F)c3)(C3CC3)OC2)CC[C@H]1c1cccc(C(N)=O)c1.O=C(NCc1cc(F)cc(C(F)(F)F)c1)[C@@]1(C2CC2)CCC(N2CCC(c3ccncc3)CC2)CO1.O=C(O)c1cc(C2CCN([C@@H]3CC[C@@](C(=O)NCc4cc(F)cc(C(F)(F)F)c4)(C4CC4)OC3)CC2)ccc1F
InChIInChI=1S/3C32H36F4N2O6.C30H35F4N3O3.C30H34F4N2O4.C29H31F5N2O4.C27H31F4N3O2/c1-2-42-27-14-22(32(34,35)36)13-20-15-38(18-43-28(20)27)30(41)31(21-5-6-21)11-9-24(17-44-31)37-12-10-25(26(16-37)29(39)40)19-3-7-23(33)8-4-19;2*1-2-42-27-15-23(32(34,35)36)13-21-16-38(18-43-28(21)27)30(41)31(22-4-5-22)10-7-24(17-44-31)37-11-8-19(9-12-37)20-3-6-26(33)25(14-20)29(39)40;1-18-16-37(10-8-26(18)20-3-2-4-21(13-20)27(35)38)25-7-9-29(40-17-25,22-5-6-22)28(39)36-15-19-11-23(30(32,33)34)14-24(31)12-19;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;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)19-1-4-25(31)24(13-19)26(37)38;28-23-14-18(13-22(15-23)27(29,30)31)16-33-25(35)26(21-1-2-21)8-3-24(17-36-26)34-11-6-20(7-12-34)19-4-9-32-10-5-19/h3-4,7-8,13-14,21,24-26H,2,5-6,9-12,15-18H2,1H3,(H,39,40);2*3,6,13-15,19,22,24H,2,4-5,7-12,16-18H2,1H3,(H,39,40);2-4,11-14,18,22,25-26H,5-10,15-17H2,1H3,(H2,35,38)(H,36,39);2-4,11-14,18,22,25-26H,5-10,15-17H2,1H3,(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);4-5,9-10,13-15,20-21,24H,1-3,6-8,11-12,16-17H2,(H,33,35)/t24-,25+,26-,31+;2*24-,31+;2*18-,25-,26-,29+;23-,28+;24?,26-/m1111110/s1
InChIKeyDDAFSUQBBTVCLA-RLPKRGTPSA-N
MW4058.27 g/mol
LogP38.29
Rot. Bonds48

About (2S,5R)-5-[(3S,4R)-4-(3-carbamoylphenyl)-3-methylpiperidin-1-yl]-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;bis(5-[1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic 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-4-yl]-2-fluorobenzoic acid;(2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(4-pyridin-4-ylpiperidin-1-yl)oxane-2-carboxamide

(2S,5R)-5-[(3S,4R)-4-(3-carbamoylphenyl)-3-methylpiperidin-1-yl]-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;bis(5-[1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic 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-4-yl]-2-fluorobenzoic acid;(2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(4-pyridin-4-ylpiperidin-1-yl)oxane-2-carboxamide (PubChem CID 164971087) has the molecular formula C212H239F29N16O31 and a molecular weight of 4058.27 g/mol. Its IUPAC name is (2S,5R)-5-[(3S,4R)-4-(3-carbamoylphenyl)-3-methylpiperidin-1-yl]-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;bis(5-[1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic 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-4-yl]-2-fluorobenzoic acid;(2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(4-pyridin-4-ylpiperidin-1-yl)oxane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-[(3S,4R)-4-(3-carbamoylphenyl)-3-methylpiperidin-1-yl]-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;bis(5-[1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic 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-4-yl]-2-fluorobenzoic acid;(2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(4-pyridin-4-ylpiperidin-1-yl)oxane-2-carboxamide
PubChem CID164971087
Molecular FormulaC212H239F29N16O31
Molecular Weight4058.27 g/mol
Exact Mass4055.72
IUPAC Name(2S,5R)-5-[(3S,4R)-4-(3-carbamoylphenyl)-3-methylpiperidin-1-yl]-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;bis(5-[1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic 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-4-yl]-2-fluorobenzoic acid;(2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(4-pyridin-4-ylpiperidin-1-yl)oxane-2-carboxamide
SMILESCCOc1cc(C(F)(F)F)cc2c1OCN(C(=O)[C@@]1(C3CC3)CC[C@@H](N3CCC(c4ccc(F)c(C(=O)O)c4)CC3)CO1)C2.CCOc1cc(C(F)(F)F)cc2c1OCN(C(=O)[C@@]1(C3CC3)CC[C@@H](N3CCC(c4ccc(F)c(C(=O)O)c4)CC3)CO1)C2.CCOc1cc(C(F)(F)F)cc2c1OCN(C(=O)[C@@]1(C3CC3)CC[C@@H](N3CC[C@@H](c4ccc(F)cc4)[C@H](C(=O)O)C3)CO1)C2.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(F)cc(C(F)(F)F)c3)(C3CC3)OC2)CC[C@H]1c1cccc(C(N)=O)c1.O=C(NCc1cc(F)cc(C(F)(F)F)c1)[C@@]1(C2CC2)CCC(N2CCC(c3ccncc3)CC2)CO1.O=C(O)c1cc(C2CCN([C@@H]3CC[C@@](C(=O)NCc4cc(F)cc(C(F)(F)F)c4)(C4CC4)OC3)CC2)ccc1F
InChIInChI=1S/3C32H36F4N2O6.C30H35F4N3O3.C30H34F4N2O4.C29H31F5N2O4.C27H31F4N3O2/c1-2-42-27-14-22(32(34,35)36)13-20-15-38(18-43-28(20)27)30(41)31(21-5-6-21)11-9-24(17-44-31)37-12-10-25(26(16-37)29(39)40)19-3-7-23(33)8-4-19;2*1-2-42-27-15-23(32(34,35)36)13-21-16-38(18-43-28(21)27)30(41)31(22-4-5-22)10-7-24(17-44-31)37-11-8-19(9-12-37)20-3-6-26(33)25(14-20)29(39)40;1-18-16-37(10-8-26(18)20-3-2-4-21(13-20)27(35)38)25-7-9-29(40-17-25,22-5-6-22)28(39)36-15-19-11-23(30(32,33)34)14-24(31)12-19;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;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)19-1-4-25(31)24(13-19)26(37)38;28-23-14-18(13-22(15-23)27(29,30)31)16-33-25(35)26(21-1-2-21)8-3-24(17-36-26)34-11-6-20(7-12-34)19-4-9-32-10-5-19/h3-4,7-8,13-14,21,24-26H,2,5-6,9-12,15-18H2,1H3,(H,39,40);2*3,6,13-15,19,22,24H,2,4-5,7-12,16-18H2,1H3,(H,39,40);2-4,11-14,18,22,25-26H,5-10,15-17H2,1H3,(H2,35,38)(H,36,39);2-4,11-14,18,22,25-26H,5-10,15-17H2,1H3,(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);4-5,9-10,13-15,20-21,24H,1-3,6-8,11-12,16-17H2,(H,33,35)/t24-,25+,26-,31+;2*24-,31+;2*18-,25-,26-,29+;23-,28+;24?,26-/m1111110/s1
InChIKeyDDAFSUQBBTVCLA-RLPKRGTPSA-N
XLogP38.29
TPSA562.48 Ų
H-Bond Donors10
H-Bond Acceptors34
Rotatable Bonds48
Heavy Atoms288
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004058.27
LogP ≤ 538.29
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1034

Analyze (2S,5R)-5-[(3S,4R)-4-(3-carbamoylphenyl)-3-methylpiperidin-1-yl]-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;bis(5-[1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic 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-4-yl]-2-fluorobenzoic acid;(2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(4-pyridin-4-ylpiperidin-1-yl)oxane-2-carboxamide with MolForge

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Related Compounds

(2S,5R)-5-[(3S,4R)-4-(3-carbamoylphenyl)-3-methylpiperidin-1-yl]-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;bis(5-[1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic 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-4-yl]-2-fluorobenzoic acid;(2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(4-pyridin-4-ylpiperidin-1-yl)oxane-2-carboxamide
CID 157508770
CID 157746401
CID 157746401
(2S,5R)-5-[(3S,4R)-4-(3-carbamoylphenyl)-3-methylpiperidin-1-yl]-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;carbon dioxide;5-[(2S)-4-[(3R,6S)-6-[[3-chloro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;(2S,5R)-N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-cyclopropyl-5-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]oxane-2-carboxamide;5-[(2S)-4-[(3R,6S)-6-[8-cyano-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;(2R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(4-pyridin-4-ylpiperidin-1-yl)oxane-2-carboxamide
CID 158138917
CID 158280117
CID 158280117
(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;bis(5-[1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid);2-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenoxy]acetic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-propan-2-yloxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid
CID 158999499
(2S,5R)-5-(4-benzylpiperidin-1-yl)-2-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(2S,5R)-5-[4-(3-carbamoylphenyl)piperidin-1-yl]-2-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(2S,5R)-N-[(3,5-difluorophenyl)methyl]-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxamide;(2S,5R)-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[(3-methylphenyl)methyl]-2-propan-2-yloxane-2-carboxamide;(2S,5R)-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-methyl-2-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(2S,5R)-5-[4-(2-methoxy-4-pyridinyl)piperidin-1-yl]-2-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;3-[1-[(3R,6S)-6-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]benzoic acid
CID 159203596
(2S)-2-cyclopropyl-5-[4-(2,6-dimethyl-3-pyridinyl)-4-hydroxypiperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;5-[4-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-1,4-diazepan-1-yl]-2-fluorobenzoic 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;(2S,5R)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-[(3S)-3-methyl-4-(oxan-4-yl)piperazin-1-yl]oxane-2-carboxamide;5-[1-[(3R,6S)-6-cyclopropyl-6-[5-methoxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid
CID 160046841
benzyl 1-[8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-chromen-4-yl]piperidine-4-carboxylate;benzyl N-[3-[8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-2H-chromen-4-yl]propyl]carbamate;2-(2-phenylmethoxyphenoxy)-5-(trifluoromethyl)pyridine;8-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydrochromen-4-one;2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenol;3-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoic acid
CID 160420072
(2R,3S)-2-(cyclopropylmethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylic acid;methyl (2R,3S)-2-(cyclopropylmethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylate
CID 160827117
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;carbon dioxide;3-[(3R,4S)-1-[(3R,6S)-6-[5-chloro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;[(2S,5R)-2-cyclopropyl-5-[(3R)-3-(4-fluoroanilino)pyrrolidin-1-yl]oxan-2-yl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]oxane-2-carboxamide;bis((2S,5R)-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide)
CID 160929725
4-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenoxy]butanoic acid;5-[(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4R)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(6R)-6-[[3-ethoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid
CID 161583864
CID 162048824
CID 162048824

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-[(3S,4R)-4-(3-carbamoylphenyl)-3-methylpiperidin-1-yl]-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;bis(5-[1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic 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-4-yl]-2-fluorobenzoic acid;(2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(4-pyridin-4-ylpiperidin-1-yl)oxane-2-carboxamide?
The IUPAC name of (2S,5R)-5-[(3S,4R)-4-(3-carbamoylphenyl)-3-methylpiperidin-1-yl]-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;bis(5-[1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic 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-4-yl]-2-fluorobenzoic acid;(2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(4-pyridin-4-ylpiperidin-1-yl)oxane-2-carboxamide (CID 164971087) is (2S,5R)-5-[(3S,4R)-4-(3-carbamoylphenyl)-3-methylpiperidin-1-yl]-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;bis(5-[1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic 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-4-yl]-2-fluorobenzoic acid;(2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(4-pyridin-4-ylpiperidin-1-yl)oxane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-[(3S,4R)-4-(3-carbamoylphenyl)-3-methylpiperidin-1-yl]-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;bis(5-[1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic 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-4-yl]-2-fluorobenzoic acid;(2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(4-pyridin-4-ylpiperidin-1-yl)oxane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-[(3S,4R)-4-(3-carbamoylphenyl)-3-methylpiperidin-1-yl]-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;bis(5-[1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic 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-4-yl]-2-fluorobenzoic acid;(2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(4-pyridin-4-ylpiperidin-1-yl)oxane-2-carboxamide is CCOc1cc(C(F)(F)F)cc2c1OCN(C(=O)[C@@]1(C3CC3)CC[C@@H](N3CCC(c4ccc(F)c(C(=O)O)c4)CC3)CO1)C2.CCOc1cc(C(F)(F)F)cc2c1OCN(C(=O)[C@@]1(C3CC3)CC[C@@H](N3CCC(c4ccc(F)c(C(=O)O)c4)CC3)CO1)C2.CCOc1cc(C(F)(F)F)cc2c1OCN(C(=O)[C@@]1(C3CC3)CC[C@@H](N3CC[C@@H](c4ccc(F)cc4)[C@H](C(=O)O)C3)CO1)C2.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(F)cc(C(F)(F)F)c3)(C3CC3)OC2)CC[C@H]1c1cccc(C(N)=O)c1.O=C(NCc1cc(F)cc(C(F)(F)F)c1)[C@@]1(C2CC2)CCC(N2CCC(c3ccncc3)CC2)CO1.O=C(O)c1cc(C2CCN([C@@H]3CC[C@@](C(=O)NCc4cc(F)cc(C(F)(F)F)c4)(C4CC4)OC3)CC2)ccc1F.
What is the InChIKey of (2S,5R)-5-[(3S,4R)-4-(3-carbamoylphenyl)-3-methylpiperidin-1-yl]-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;bis(5-[1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic 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-4-yl]-2-fluorobenzoic acid;(2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(4-pyridin-4-ylpiperidin-1-yl)oxane-2-carboxamide?
The InChIKey is DDAFSUQBBTVCLA-RLPKRGTPSA-N. The full InChI is InChI=1S/3C32H36F4N2O6.C30H35F4N3O3.C30H34F4N2O4.C29H31F5N2O4.C27H31F4N3O2/c1-2-42-27-14-22(32(34,35)36)13-20-15-38(18-43-28(20)27)30(41)31(21-5-6-21)11-9-24(17-44-31)37-12-10-25(26(16-37)29(39)40)19-3-7-23(33)8-4-19;2*1-2-42-27-15-23(32(34,35)36)13-21-16-38(18-43-28(21)27)30(41)31(22-4-5-22)10-7-24(17-44-31)37-11-8-19(9-12-37)20-3-6-26(33)25(14-20)29(39)40;1-18-16-37(10-8-26(18)20-3-2-4-21(13-20)27(35)38)25-7-9-29(40-17-25,22-5-6-22)28(39)36-15-19-11-23(30(32,33)34)14-24(31)12-19;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;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)19-1-4-25(31)24(13-19)26(37)38;28-23-14-18(13-22(15-23)27(29,30)31)16-33-25(35)26(21-1-2-21)8-3-24(17-36-26)34-11-6-20(7-12-34)19-4-9-32-10-5-19/h3-4,7-8,13-14,21,24-26H,2,5-6,9-12,15-18H2,1H3,(H,39,40);2*3,6,13-15,19,22,24H,2,4-5,7-12,16-18H2,1H3,(H,39,40);2-4,11-14,18,22,25-26H,5-10,15-17H2,1H3,(H2,35,38)(H,36,39);2-4,11-14,18,22,25-26H,5-10,15-17H2,1H3,(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);4-5,9-10,13-15,20-21,24H,1-3,6-8,11-12,16-17H2,(H,33,35)/t24-,25+,26-,31+;2*24-,31+;2*18-,25-,26-,29+;23-,28+;24?,26-/m1111110/s1.
What are the key properties of (2S,5R)-5-[(3S,4R)-4-(3-carbamoylphenyl)-3-methylpiperidin-1-yl]-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;bis(5-[1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic 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-4-yl]-2-fluorobenzoic acid;(2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(4-pyridin-4-ylpiperidin-1-yl)oxane-2-carboxamide?
(2S,5R)-5-[(3S,4R)-4-(3-carbamoylphenyl)-3-methylpiperidin-1-yl]-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;bis(5-[1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic 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-4-yl]-2-fluorobenzoic acid;(2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(4-pyridin-4-ylpiperidin-1-yl)oxane-2-carboxamide has a molecular weight of 4058.27 g/mol, XLogP of 38.29, 48 rotatable bonds, 10 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-[(3S,4R)-4-(3-carbamoylphenyl)-3-methylpiperidin-1-yl]-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid;bis(5-[1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic 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-4-yl]-2-fluorobenzoic acid;(2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(4-pyridin-4-ylpiperidin-1-yl)oxane-2-carboxamide is sourced from PubChem (CID 164971087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).