(3S,5R)-2-[4-(cyclohexylamino)phenyl]-1-(2,6-difluorobenzoyl)-5-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-N-[4-(hydroxymethyl)-3-methylphenyl]-5-methylpiperidine-3-carboxamide;(3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-N-(4-hydroxy-3-methylphenyl)-5-methylpiperidine-3-carboxamide;(3S,5R)-2-[4-[(1-deuteriocyclopentyl)amino]phenyl]-1-(2,6-difluorobenzoyl)-N-(3,4-dimethylphenyl)-5-methylpiperidine-3-carboxamide

C132H145F11N12O10 — CID 163730391

IUPAC(3S,5R)-2-[4-(cyclohexylamino)phenyl]-1-(2,6-difluorobenzoyl)-5-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-N-[4-(hydroxymethyl)-3-methylphenyl]-5-methylpiperidine-3-carboxamide;(3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-N-(4-hydroxy-3-methylphenyl)-5-methylpiperidine-3-carboxamide;(3S,5R)-2-[4-[(1-deuteriocyclopentyl)amino]phenyl]-1-(2,6-difluorobenzoyl)-N-(3,4-dimethylphenyl)-5-methylpiperidine-3-carboxamide
SMILESCc1cc(NC(=O)[C@H]2C[C@@H](C)CN(C(=O)c3c(F)cccc3F)C2c2ccc(NC3CCCC3)cc2)ccc1CO.Cc1cc(NC(=O)[C@H]2C[C@@H](C)CN(C(=O)c3c(F)cccc3F)C2c2ccc(NC3CCCC3)cc2)ccc1O.Cc1ccc(NC(=O)[C@H]2C[C@@H](C)CN(C(=O)c3c(F)cccc3F)C2c2ccc(NC3CCCCC3)cc2)cc1C(F)(F)F.[2H]C1(Nc2ccc(C3[C@@H](C(=O)Nc4ccc(C)c(C)c4)C[C@@H](C)CN3C(=O)c3c(F)cccc3F)cc2)CCCC1
InChIInChI=1S/C34H36F5N3O2.C33H37F2N3O3.C33H37F2N3O2.C32H35F2N3O3/c1-20-17-26(32(43)41-25-14-11-21(2)27(18-25)34(37,38)39)31(42(19-20)33(44)30-28(35)9-6-10-29(30)36)22-12-15-24(16-13-22)40-23-7-4-3-5-8-23;1-20-16-27(32(40)37-26-15-12-23(19-39)21(2)17-26)31(22-10-13-25(14-11-22)36-24-6-3-4-7-24)38(18-20)33(41)30-28(34)8-5-9-29(30)35;1-20-17-27(32(39)37-26-14-11-21(2)22(3)18-26)31(23-12-15-25(16-13-23)36-24-7-4-5-8-24)38(19-20)33(40)30-28(34)9-6-10-29(30)35;1-19-16-25(31(39)36-24-14-15-28(38)20(2)17-24)30(21-10-12-23(13-11-21)35-22-6-3-4-7-22)37(18-19)32(40)29-26(33)8-5-9-27(29)34/h6,9-16,18,20,23,26,31,40H,3-5,7-8,17,19H2,1-2H3,(H,41,43);5,8-15,17,20,24,27,31,36,39H,3-4,6-7,16,18-19H2,1-2H3,(H,37,40);6,9-16,18,20,24,27,31,36H,4-5,7-8,17,19H2,1-3H3,(H,37,39);5,8-15,17,19,22,25,30,35,38H,3-4,6-7,16,18H2,1-2H3,(H,36,39)/t20-,26+,31?;2*20-,27+,31?;19-,25+,30?/m1111/s1/i;;24D;
InChIKeyKZBWBHHQCVHXLQ-TVIIOZQASA-N
MW2269.67 g/mol
LogP29.34
Rot. Bonds25

About (3S,5R)-2-[4-(cyclohexylamino)phenyl]-1-(2,6-difluorobenzoyl)-5-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-N-[4-(hydroxymethyl)-3-methylphenyl]-5-methylpiperidine-3-carboxamide;(3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-N-(4-hydroxy-3-methylphenyl)-5-methylpiperidine-3-carboxamide;(3S,5R)-2-[4-[(1-deuteriocyclopentyl)amino]phenyl]-1-(2,6-difluorobenzoyl)-N-(3,4-dimethylphenyl)-5-methylpiperidine-3-carboxamide

(3S,5R)-2-[4-(cyclohexylamino)phenyl]-1-(2,6-difluorobenzoyl)-5-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-N-[4-(hydroxymethyl)-3-methylphenyl]-5-methylpiperidine-3-carboxamide;(3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-N-(4-hydroxy-3-methylphenyl)-5-methylpiperidine-3-carboxamide;(3S,5R)-2-[4-[(1-deuteriocyclopentyl)amino]phenyl]-1-(2,6-difluorobenzoyl)-N-(3,4-dimethylphenyl)-5-methylpiperidine-3-carboxamide (PubChem CID 163730391) has the molecular formula C132H145F11N12O10 and a molecular weight of 2269.67 g/mol. Its IUPAC name is (3S,5R)-2-[4-(cyclohexylamino)phenyl]-1-(2,6-difluorobenzoyl)-5-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-N-[4-(hydroxymethyl)-3-methylphenyl]-5-methylpiperidine-3-carboxamide;(3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-N-(4-hydroxy-3-methylphenyl)-5-methylpiperidine-3-carboxamide;(3S,5R)-2-[4-[(1-deuteriocyclopentyl)amino]phenyl]-1-(2,6-difluorobenzoyl)-N-(3,4-dimethylphenyl)-5-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,5R)-2-[4-(cyclohexylamino)phenyl]-1-(2,6-difluorobenzoyl)-5-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-N-[4-(hydroxymethyl)-3-methylphenyl]-5-methylpiperidine-3-carboxamide;(3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-N-(4-hydroxy-3-methylphenyl)-5-methylpiperidine-3-carboxamide;(3S,5R)-2-[4-[(1-deuteriocyclopentyl)amino]phenyl]-1-(2,6-difluorobenzoyl)-N-(3,4-dimethylphenyl)-5-methylpiperidine-3-carboxamide
PubChem CID163730391
Molecular FormulaC132H145F11N12O10
Molecular Weight2269.67 g/mol
Exact Mass2268.11
IUPAC Name(3S,5R)-2-[4-(cyclohexylamino)phenyl]-1-(2,6-difluorobenzoyl)-5-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-N-[4-(hydroxymethyl)-3-methylphenyl]-5-methylpiperidine-3-carboxamide;(3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-N-(4-hydroxy-3-methylphenyl)-5-methylpiperidine-3-carboxamide;(3S,5R)-2-[4-[(1-deuteriocyclopentyl)amino]phenyl]-1-(2,6-difluorobenzoyl)-N-(3,4-dimethylphenyl)-5-methylpiperidine-3-carboxamide
SMILESCc1cc(NC(=O)[C@H]2C[C@@H](C)CN(C(=O)c3c(F)cccc3F)C2c2ccc(NC3CCCC3)cc2)ccc1CO.Cc1cc(NC(=O)[C@H]2C[C@@H](C)CN(C(=O)c3c(F)cccc3F)C2c2ccc(NC3CCCC3)cc2)ccc1O.Cc1ccc(NC(=O)[C@H]2C[C@@H](C)CN(C(=O)c3c(F)cccc3F)C2c2ccc(NC3CCCCC3)cc2)cc1C(F)(F)F.[2H]C1(Nc2ccc(C3[C@@H](C(=O)Nc4ccc(C)c(C)c4)C[C@@H](C)CN3C(=O)c3c(F)cccc3F)cc2)CCCC1
InChIInChI=1S/C34H36F5N3O2.C33H37F2N3O3.C33H37F2N3O2.C32H35F2N3O3/c1-20-17-26(32(43)41-25-14-11-21(2)27(18-25)34(37,38)39)31(42(19-20)33(44)30-28(35)9-6-10-29(30)36)22-12-15-24(16-13-22)40-23-7-4-3-5-8-23;1-20-16-27(32(40)37-26-15-12-23(19-39)21(2)17-26)31(22-10-13-25(14-11-22)36-24-6-3-4-7-24)38(18-20)33(41)30-28(34)8-5-9-29(30)35;1-20-17-27(32(39)37-26-14-11-21(2)22(3)18-26)31(23-12-15-25(16-13-23)36-24-7-4-5-8-24)38(19-20)33(40)30-28(34)9-6-10-29(30)35;1-19-16-25(31(39)36-24-14-15-28(38)20(2)17-24)30(21-10-12-23(13-11-21)35-22-6-3-4-7-22)37(18-19)32(40)29-26(33)8-5-9-27(29)34/h6,9-16,18,20,23,26,31,40H,3-5,7-8,17,19H2,1-2H3,(H,41,43);5,8-15,17,20,24,27,31,36,39H,3-4,6-7,16,18-19H2,1-2H3,(H,37,40);6,9-16,18,20,24,27,31,36H,4-5,7-8,17,19H2,1-3H3,(H,37,39);5,8-15,17,19,22,25,30,35,38H,3-4,6-7,16,18H2,1-2H3,(H,36,39)/t20-,26+,31?;2*20-,27+,31?;19-,25+,30?/m1111/s1/i;;24D;
InChIKeyKZBWBHHQCVHXLQ-TVIIOZQASA-N
XLogP29.34
TPSA286.22 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms165
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002269.67
LogP ≤ 529.34
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze (3S,5R)-2-[4-(cyclohexylamino)phenyl]-1-(2,6-difluorobenzoyl)-5-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-N-[4-(hydroxymethyl)-3-methylphenyl]-5-methylpiperidine-3-carboxamide;(3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-N-(4-hydroxy-3-methylphenyl)-5-methylpiperidine-3-carboxamide;(3S,5R)-2-[4-[(1-deuteriocyclopentyl)amino]phenyl]-1-(2,6-difluorobenzoyl)-N-(3,4-dimethylphenyl)-5-methylpiperidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-2-[4-(cyclohexylamino)phenyl]-1-(2,6-difluorobenzoyl)-5-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-N-[4-(hydroxymethyl)-3-methylphenyl]-5-methylpiperidine-3-carboxamide;(3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-N-(4-hydroxy-3-methylphenyl)-5-methylpiperidine-3-carboxamide;(3S,5R)-2-[4-[(1-deuteriocyclopentyl)amino]phenyl]-1-(2,6-difluorobenzoyl)-N-(3,4-dimethylphenyl)-5-methylpiperidine-3-carboxamide?
The IUPAC name of (3S,5R)-2-[4-(cyclohexylamino)phenyl]-1-(2,6-difluorobenzoyl)-5-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-N-[4-(hydroxymethyl)-3-methylphenyl]-5-methylpiperidine-3-carboxamide;(3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-N-(4-hydroxy-3-methylphenyl)-5-methylpiperidine-3-carboxamide;(3S,5R)-2-[4-[(1-deuteriocyclopentyl)amino]phenyl]-1-(2,6-difluorobenzoyl)-N-(3,4-dimethylphenyl)-5-methylpiperidine-3-carboxamide (CID 163730391) is (3S,5R)-2-[4-(cyclohexylamino)phenyl]-1-(2,6-difluorobenzoyl)-5-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-N-[4-(hydroxymethyl)-3-methylphenyl]-5-methylpiperidine-3-carboxamide;(3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-N-(4-hydroxy-3-methylphenyl)-5-methylpiperidine-3-carboxamide;(3S,5R)-2-[4-[(1-deuteriocyclopentyl)amino]phenyl]-1-(2,6-difluorobenzoyl)-N-(3,4-dimethylphenyl)-5-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3S,5R)-2-[4-(cyclohexylamino)phenyl]-1-(2,6-difluorobenzoyl)-5-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-N-[4-(hydroxymethyl)-3-methylphenyl]-5-methylpiperidine-3-carboxamide;(3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-N-(4-hydroxy-3-methylphenyl)-5-methylpiperidine-3-carboxamide;(3S,5R)-2-[4-[(1-deuteriocyclopentyl)amino]phenyl]-1-(2,6-difluorobenzoyl)-N-(3,4-dimethylphenyl)-5-methylpiperidine-3-carboxamide?
The canonical SMILES for (3S,5R)-2-[4-(cyclohexylamino)phenyl]-1-(2,6-difluorobenzoyl)-5-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-N-[4-(hydroxymethyl)-3-methylphenyl]-5-methylpiperidine-3-carboxamide;(3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-N-(4-hydroxy-3-methylphenyl)-5-methylpiperidine-3-carboxamide;(3S,5R)-2-[4-[(1-deuteriocyclopentyl)amino]phenyl]-1-(2,6-difluorobenzoyl)-N-(3,4-dimethylphenyl)-5-methylpiperidine-3-carboxamide is Cc1cc(NC(=O)[C@H]2C[C@@H](C)CN(C(=O)c3c(F)cccc3F)C2c2ccc(NC3CCCC3)cc2)ccc1CO.Cc1cc(NC(=O)[C@H]2C[C@@H](C)CN(C(=O)c3c(F)cccc3F)C2c2ccc(NC3CCCC3)cc2)ccc1O.Cc1ccc(NC(=O)[C@H]2C[C@@H](C)CN(C(=O)c3c(F)cccc3F)C2c2ccc(NC3CCCCC3)cc2)cc1C(F)(F)F.[2H]C1(Nc2ccc(C3[C@@H](C(=O)Nc4ccc(C)c(C)c4)C[C@@H](C)CN3C(=O)c3c(F)cccc3F)cc2)CCCC1.
What is the InChIKey of (3S,5R)-2-[4-(cyclohexylamino)phenyl]-1-(2,6-difluorobenzoyl)-5-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-N-[4-(hydroxymethyl)-3-methylphenyl]-5-methylpiperidine-3-carboxamide;(3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-N-(4-hydroxy-3-methylphenyl)-5-methylpiperidine-3-carboxamide;(3S,5R)-2-[4-[(1-deuteriocyclopentyl)amino]phenyl]-1-(2,6-difluorobenzoyl)-N-(3,4-dimethylphenyl)-5-methylpiperidine-3-carboxamide?
The InChIKey is KZBWBHHQCVHXLQ-TVIIOZQASA-N. The full InChI is InChI=1S/C34H36F5N3O2.C33H37F2N3O3.C33H37F2N3O2.C32H35F2N3O3/c1-20-17-26(32(43)41-25-14-11-21(2)27(18-25)34(37,38)39)31(42(19-20)33(44)30-28(35)9-6-10-29(30)36)22-12-15-24(16-13-22)40-23-7-4-3-5-8-23;1-20-16-27(32(40)37-26-15-12-23(19-39)21(2)17-26)31(22-10-13-25(14-11-22)36-24-6-3-4-7-24)38(18-20)33(41)30-28(34)8-5-9-29(30)35;1-20-17-27(32(39)37-26-14-11-21(2)22(3)18-26)31(23-12-15-25(16-13-23)36-24-7-4-5-8-24)38(19-20)33(40)30-28(34)9-6-10-29(30)35;1-19-16-25(31(39)36-24-14-15-28(38)20(2)17-24)30(21-10-12-23(13-11-21)35-22-6-3-4-7-22)37(18-19)32(40)29-26(33)8-5-9-27(29)34/h6,9-16,18,20,23,26,31,40H,3-5,7-8,17,19H2,1-2H3,(H,41,43);5,8-15,17,20,24,27,31,36,39H,3-4,6-7,16,18-19H2,1-2H3,(H,37,40);6,9-16,18,20,24,27,31,36H,4-5,7-8,17,19H2,1-3H3,(H,37,39);5,8-15,17,19,22,25,30,35,38H,3-4,6-7,16,18H2,1-2H3,(H,36,39)/t20-,26+,31?;2*20-,27+,31?;19-,25+,30?/m1111/s1/i;;24D;.
What are the key properties of (3S,5R)-2-[4-(cyclohexylamino)phenyl]-1-(2,6-difluorobenzoyl)-5-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-N-[4-(hydroxymethyl)-3-methylphenyl]-5-methylpiperidine-3-carboxamide;(3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-N-(4-hydroxy-3-methylphenyl)-5-methylpiperidine-3-carboxamide;(3S,5R)-2-[4-[(1-deuteriocyclopentyl)amino]phenyl]-1-(2,6-difluorobenzoyl)-N-(3,4-dimethylphenyl)-5-methylpiperidine-3-carboxamide?
(3S,5R)-2-[4-(cyclohexylamino)phenyl]-1-(2,6-difluorobenzoyl)-5-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-N-[4-(hydroxymethyl)-3-methylphenyl]-5-methylpiperidine-3-carboxamide;(3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-N-(4-hydroxy-3-methylphenyl)-5-methylpiperidine-3-carboxamide;(3S,5R)-2-[4-[(1-deuteriocyclopentyl)amino]phenyl]-1-(2,6-difluorobenzoyl)-N-(3,4-dimethylphenyl)-5-methylpiperidine-3-carboxamide has a molecular weight of 2269.67 g/mol, XLogP of 29.34, 25 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-2-[4-(cyclohexylamino)phenyl]-1-(2,6-difluorobenzoyl)-5-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-N-[4-(hydroxymethyl)-3-methylphenyl]-5-methylpiperidine-3-carboxamide;(3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-N-(4-hydroxy-3-methylphenyl)-5-methylpiperidine-3-carboxamide;(3S,5R)-2-[4-[(1-deuteriocyclopentyl)amino]phenyl]-1-(2,6-difluorobenzoyl)-N-(3,4-dimethylphenyl)-5-methylpiperidine-3-carboxamide is sourced from PubChem (CID 163730391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).