(3S,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(2-methylsulfonylethyl)piperidine-4-carboxamide;hydrochloride

C27H32ClF7N2O3S — CID 87762730

About (3S,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(2-methylsulfonylethyl)piperidine-4-carboxamide;hydrochloride

(3S,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(2-methylsulfonylethyl)piperidine-4-carboxamide;hydrochloride (PubChem CID 87762730) has the molecular formula C27H32ClF7N2O3S and a molecular weight of 633.07 g/mol. Its IUPAC name is (3S,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(2-methylsulfonylethyl)piperidine-4-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: (3S,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(2-methylsulfonylethyl)piperidine-4-carboxamide;hydrochloride
• PubChem CID: 87762730
• Molecular Formula: C27H32ClF7N2O3S
• Molecular Weight: 633.07 g/mol
• Exact Mass: 632.17
• IUPAC Name: (3S,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(2-methylsulfonylethyl)piperidine-4-carboxamide;hydrochloride
• SMILES: Cc1cc(F)ccc1[C@H]1CN(CCS(C)(=O)=O)CC[C@@H]1C(=O)N(C)[C@@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl
• InChI: InChI=1S/C27H31F7N2O3S.ClH/c1-16-11-21(28)5-6-22(16)24-15-36(9-10-40(4,38)39)8-7-23(24)25(37)35(3)17(2)18-12-19(26(29,30)31)14-20(13-18)27(32,33)34;/h5-6,11-14,17,23-24H,7-10,15H2,1-4H3;1H/t17-,23-,24+;/m0./s1
• InChIKey: WXOAQXMQOWUBTB-JPTFBYETSA-N
• XLogP: 6.26
• TPSA: 57.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.07
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(2-methylsulfonylethyl)piperidine-4-carboxamide;hydrochloride?

The IUPAC name of (3S,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(2-methylsulfonylethyl)piperidine-4-carboxamide;hydrochloride (CID 87762730) is (3S,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(2-methylsulfonylethyl)piperidine-4-carboxamide;hydrochloride.

What is the SMILES notation for (3S,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(2-methylsulfonylethyl)piperidine-4-carboxamide;hydrochloride?

The canonical SMILES for (3S,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(2-methylsulfonylethyl)piperidine-4-carboxamide;hydrochloride is Cc1cc(F)ccc1[C@H]1CN(CCS(C)(=O)=O)CC[C@@H]1C(=O)N(C)[C@@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl.

What is the InChIKey of (3S,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(2-methylsulfonylethyl)piperidine-4-carboxamide;hydrochloride?

The InChIKey is WXOAQXMQOWUBTB-JPTFBYETSA-N. The full InChI is InChI=1S/C27H31F7N2O3S.ClH/c1-16-11-21(28)5-6-22(16)24-15-36(9-10-40(4,38)39)8-7-23(24)25(37)35(3)17(2)18-12-19(26(29,30)31)14-20(13-18)27(32,33)34;/h5-6,11-14,17,23-24H,7-10,15H2,1-4H3;1H/t17-,23-,24+;/m0./s1.

What are the key properties of (3S,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(2-methylsulfonylethyl)piperidine-4-carboxamide;hydrochloride?

(3S,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(2-methylsulfonylethyl)piperidine-4-carboxamide;hydrochloride has a molecular weight of 633.07 g/mol, XLogP of 6.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(2-methylsulfonylethyl)piperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 87762730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).