(2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-propan-2-ylsulfanylpiperidine-1-carboxamide

C27H31F7N2OS — CID 11157303

About (2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-propan-2-ylsulfanylpiperidine-1-carboxamide

(2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-propan-2-ylsulfanylpiperidine-1-carboxamide (PubChem CID 11157303) has the molecular formula C27H31F7N2OS and a molecular weight of 564.61 g/mol. Its IUPAC name is (2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-propan-2-ylsulfanylpiperidine-1-carboxamide.

Molecular Properties

• Compound Name: (2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-propan-2-ylsulfanylpiperidine-1-carboxamide
• PubChem CID: 11157303
• Molecular Formula: C27H31F7N2OS
• Molecular Weight: 564.61 g/mol
• Exact Mass: 564.20
• IUPAC Name: (2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-propan-2-ylsulfanylpiperidine-1-carboxamide
• SMILES: Cc1cc(F)ccc1[C@H]1C[C@@H](SC(C)C)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C27H31F7N2OS/c1-15(2)38-22-8-9-36(24(14-22)23-7-6-21(28)10-16(23)3)25(37)35(5)17(4)18-11-19(26(29,30)31)13-20(12-18)27(32,33)34/h6-7,10-13,15,17,22,24H,8-9,14H2,1-5H3/t17-,22+,24-/m1/s1
• InChIKey: LUFRQPWUSMINGX-OUPRXKBMSA-N
• XLogP: 8.63
• TPSA: 23.55 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.61
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of (2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-propan-2-ylsulfanylpiperidine-1-carboxamide (CID 11157303) is (2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-propan-2-ylsulfanylpiperidine-1-carboxamide.

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

The canonical SMILES for (2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-propan-2-ylsulfanylpiperidine-1-carboxamide is Cc1cc(F)ccc1[C@H]1C[C@@H](SC(C)C)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of (2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-propan-2-ylsulfanylpiperidine-1-carboxamide?

The InChIKey is LUFRQPWUSMINGX-OUPRXKBMSA-N. The full InChI is InChI=1S/C27H31F7N2OS/c1-15(2)38-22-8-9-36(24(14-22)23-7-6-21(28)10-16(23)3)25(37)35(5)17(4)18-11-19(26(29,30)31)13-20(12-18)27(32,33)34/h6-7,10-13,15,17,22,24H,8-9,14H2,1-5H3/t17-,22+,24-/m1/s1.

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

(2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-propan-2-ylsulfanylpiperidine-1-carboxamide has a molecular weight of 564.61 g/mol, XLogP of 8.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-propan-2-ylsulfanylpiperidine-1-carboxamide is sourced from PubChem (CID 11157303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).