(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

C140H161Cl2F19N16O18 — CID 158138917

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;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
SMILESCC(C)N1CCN([C@@H]2CC[C@@](C(=O)NCc3cc(Cl)cc(C(F)(F)F)c3)(C3CC3)OC2)C[C@@H]1C.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.C[C@H]1CN([C@@H]2CC[C@@](C(=O)N3COc4c(C#N)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)CCN1c1ccc(F)c(C(=O)O)c1.O=C(NCc1cc(F)cc(C(F)(F)F)c1)[C@H]1CCC(N2CCC(c3ccncc3)CC2)CO1.O=C=O
InChIInChI=1S/C31H32F4N4O5.C30H35F4N3O3.C29H32ClF4N3O4.C25H35ClF3N3O2.C24H27F4N3O2.CO2/c1-18-14-37(8-9-39(18)23-4-5-26(32)25(12-23)28(40)41)24-6-7-30(44-16-24,21-2-3-21)29(42)38-15-20-11-22(31(33,34)35)10-19(13-36)27(20)43-17-38;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;1-17-15-36(8-9-37(17)22-4-5-25(31)24(13-22)26(38)39)23-6-7-28(41-16-23,19-2-3-19)27(40)35-14-18-10-20(29(32,33)34)12-21(30)11-18;1-16(2)32-9-8-31(14-17(32)3)22-6-7-24(34-15-22,19-4-5-19)23(33)30-13-18-10-20(25(27,28)29)12-21(26)11-18;25-20-12-16(11-19(13-20)24(26,27)28)14-30-23(32)22-2-1-21(15-33-22)31-9-5-18(6-10-31)17-3-7-29-8-4-17;2-1-3/h4-5,10-12,18,21,24H,2-3,6-9,14-17H2,1H3,(H,40,41);2-4,11-14,18,22,25-26H,5-10,15-17H2,1H3,(H2,35,38)(H,36,39);4-5,10-13,17,19,23H,2-3,6-9,14-16H2,1H3,(H,35,40)(H,38,39);10-12,16-17,19,22H,4-9,13-15H2,1-3H3,(H,30,33);3-4,7-8,11-13,18,21-22H,1-2,5-6,9-10,14-15H2,(H,30,32);/t18-,24+,30-;18-,25-,26-,29+;17-,23+,28-;17-,22+,24-;21?,22-;/m01001./s1
InChIKeyFTRUVKSNLPQNEI-BLIAAOONSA-N
MW2787.79 g/mol
LogP23.41
Rot. Bonds30

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;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

(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 (PubChem CID 158138917) has the molecular formula C140H161Cl2F19N16O18 and a molecular weight of 2787.79 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;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.

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;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
PubChem CID158138917
Molecular FormulaC140H161Cl2F19N16O18
Molecular Weight2787.79 g/mol
Exact Mass2785.12
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;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
SMILESCC(C)N1CCN([C@@H]2CC[C@@](C(=O)NCc3cc(Cl)cc(C(F)(F)F)c3)(C3CC3)OC2)C[C@@H]1C.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.C[C@H]1CN([C@@H]2CC[C@@](C(=O)N3COc4c(C#N)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)CCN1c1ccc(F)c(C(=O)O)c1.O=C(NCc1cc(F)cc(C(F)(F)F)c1)[C@H]1CCC(N2CCC(c3ccncc3)CC2)CO1.O=C=O
InChIInChI=1S/C31H32F4N4O5.C30H35F4N3O3.C29H32ClF4N3O4.C25H35ClF3N3O2.C24H27F4N3O2.CO2/c1-18-14-37(8-9-39(18)23-4-5-26(32)25(12-23)28(40)41)24-6-7-30(44-16-24,21-2-3-21)29(42)38-15-20-11-22(31(33,34)35)10-19(13-36)27(20)43-17-38;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;1-17-15-36(8-9-37(17)22-4-5-25(31)24(13-22)26(38)39)23-6-7-28(41-16-23,19-2-3-19)27(40)35-14-18-10-20(29(32,33)34)12-21(30)11-18;1-16(2)32-9-8-31(14-17(32)3)22-6-7-24(34-15-22,19-4-5-19)23(33)30-13-18-10-20(25(27,28)29)12-21(26)11-18;25-20-12-16(11-19(13-20)24(26,27)28)14-30-23(32)22-2-1-21(15-33-22)31-9-5-18(6-10-31)17-3-7-29-8-4-17;2-1-3/h4-5,10-12,18,21,24H,2-3,6-9,14-17H2,1H3,(H,40,41);2-4,11-14,18,22,25-26H,5-10,15-17H2,1H3,(H2,35,38)(H,36,39);4-5,10-13,17,19,23H,2-3,6-9,14-16H2,1H3,(H,35,40)(H,38,39);10-12,16-17,19,22H,4-9,13-15H2,1-3H3,(H,30,33);3-4,7-8,11-13,18,21-22H,1-2,5-6,9-10,14-15H2,(H,30,32);/t18-,24+,30-;18-,25-,26-,29+;17-,23+,28-;17-,22+,24-;21?,22-;/m01001./s1
InChIKeyFTRUVKSNLPQNEI-BLIAAOONSA-N
XLogP23.41
TPSA406.52 Ų
H-Bond Donors7
H-Bond Acceptors26
Rotatable Bonds30
Heavy Atoms195
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002787.79
LogP ≤ 523.41
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1026

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;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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 157534222
CID 157534222
CID 157746401
CID 157746401
CID 158280117
CID 158280117
CID 159612247
CID 159612247
carbon dioxide;5-[1-[(3R,6S)-6-(6-chloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)-6-cyclopropyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[1-[[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]amino]propan-2-ylamino]benzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;[(2S,5R)-2-cyclopropyl-5-[(3S)-3-methyl-4-propylpiperazin-1-yl]oxan-2-yl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid
CID 159750769
CID 159775218
CID 159775218
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]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]oxane-2-carboxamide
CID 160076558
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
methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2-(difluoromethoxy)-6-fluorobenzoyl]amino]propanoate;methyl (2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]amino]propanoate;methyl (2S,3S)-3-[8-(2,6-dichloro-4-fluorophenyl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]-3-hydroxypropanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-5-(trifluoromethyl)phenyl]quinolin-5-yl]propanoate
CID 161445734
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;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?
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;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) 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;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.
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;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?
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;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 is CC(C)N1CCN([C@@H]2CC[C@@](C(=O)NCc3cc(Cl)cc(C(F)(F)F)c3)(C3CC3)OC2)C[C@@H]1C.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.C[C@H]1CN([C@@H]2CC[C@@](C(=O)N3COc4c(C#N)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)CCN1c1ccc(F)c(C(=O)O)c1.O=C(NCc1cc(F)cc(C(F)(F)F)c1)[C@H]1CCC(N2CCC(c3ccncc3)CC2)CO1.O=C=O.
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;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?
The InChIKey is FTRUVKSNLPQNEI-BLIAAOONSA-N. The full InChI is InChI=1S/C31H32F4N4O5.C30H35F4N3O3.C29H32ClF4N3O4.C25H35ClF3N3O2.C24H27F4N3O2.CO2/c1-18-14-37(8-9-39(18)23-4-5-26(32)25(12-23)28(40)41)24-6-7-30(44-16-24,21-2-3-21)29(42)38-15-20-11-22(31(33,34)35)10-19(13-36)27(20)43-17-38;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;1-17-15-36(8-9-37(17)22-4-5-25(31)24(13-22)26(38)39)23-6-7-28(41-16-23,19-2-3-19)27(40)35-14-18-10-20(29(32,33)34)12-21(30)11-18;1-16(2)32-9-8-31(14-17(32)3)22-6-7-24(34-15-22,19-4-5-19)23(33)30-13-18-10-20(25(27,28)29)12-21(26)11-18;25-20-12-16(11-19(13-20)24(26,27)28)14-30-23(32)22-2-1-21(15-33-22)31-9-5-18(6-10-31)17-3-7-29-8-4-17;2-1-3/h4-5,10-12,18,21,24H,2-3,6-9,14-17H2,1H3,(H,40,41);2-4,11-14,18,22,25-26H,5-10,15-17H2,1H3,(H2,35,38)(H,36,39);4-5,10-13,17,19,23H,2-3,6-9,14-16H2,1H3,(H,35,40)(H,38,39);10-12,16-17,19,22H,4-9,13-15H2,1-3H3,(H,30,33);3-4,7-8,11-13,18,21-22H,1-2,5-6,9-10,14-15H2,(H,30,32);/t18-,24+,30-;18-,25-,26-,29+;17-,23+,28-;17-,22+,24-;21?,22-;/m01001./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;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?
(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 has a molecular weight of 2787.79 g/mol, XLogP of 23.41, 30 rotatable bonds, 7 hydrogen bond donors, and 26 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;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 is sourced from PubChem (CID 158138917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).