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

C29H33F7N2O2 — CID 11685617

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

(3S,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(oxan-4-yl)piperidine-4-carboxamide (PubChem CID 11685617) has the molecular formula C29H33F7N2O2 and a molecular weight of 574.58 g/mol. Its IUPAC name is (3S,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(oxan-4-yl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: (3S,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(oxan-4-yl)piperidine-4-carboxamide
• PubChem CID: 11685617
• Molecular Formula: C29H33F7N2O2
• Molecular Weight: 574.58 g/mol
• Exact Mass: 574.24
• IUPAC Name: (3S,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(oxan-4-yl)piperidine-4-carboxamide
• SMILES: Cc1cc(F)ccc1[C@H]1CN(C2CCOCC2)CC[C@@H]1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C29H33F7N2O2/c1-17-12-22(30)4-5-24(17)26-16-38(23-7-10-40-11-8-23)9-6-25(26)27(39)37(3)18(2)19-13-20(28(31,32)33)15-21(14-19)29(34,35)36/h4-5,12-15,18,23,25-26H,6-11,16H2,1-3H3/t18-,25+,26-/m1/s1
• InChIKey: DQUYQBZOJPCVGU-YKQNXRHISA-N
• XLogP: 6.98
• TPSA: 32.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.58
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (3S,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(oxan-4-yl)piperidine-4-carboxamide (CID 11685617) is (3S,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(oxan-4-yl)piperidine-4-carboxamide.

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

The canonical SMILES for (3S,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(oxan-4-yl)piperidine-4-carboxamide is Cc1cc(F)ccc1[C@H]1CN(C2CCOCC2)CC[C@@H]1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

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

The InChIKey is DQUYQBZOJPCVGU-YKQNXRHISA-N. The full InChI is InChI=1S/C29H33F7N2O2/c1-17-12-22(30)4-5-24(17)26-16-38(23-7-10-40-11-8-23)9-6-25(26)27(39)37(3)18(2)19-13-20(28(31,32)33)15-21(14-19)29(34,35)36/h4-5,12-15,18,23,25-26H,6-11,16H2,1-3H3/t18-,25+,26-/m1/s1.

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

(3S,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(oxan-4-yl)piperidine-4-carboxamide has a molecular weight of 574.58 g/mol, XLogP of 6.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methyl-1-(oxan-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 11685617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).