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

C27H30F7N3O — CID 51002992

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

(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-pyrrolidin-1-ylpiperidine-1-carboxamide (PubChem CID 51002992) has the molecular formula C27H30F7N3O and a molecular weight of 545.54 g/mol. Its IUPAC name is (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-pyrrolidin-1-ylpiperidine-1-carboxamide.

Molecular Properties

• Compound Name: (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-pyrrolidin-1-ylpiperidine-1-carboxamide
• PubChem CID: 51002992
• Molecular Formula: C27H30F7N3O
• Molecular Weight: 545.54 g/mol
• Exact Mass: 545.23
• IUPAC Name: (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-pyrrolidin-1-ylpiperidine-1-carboxamide
• SMILES: Cc1cc(F)ccc1[C@H]1C[C@@H](N2CCCC2)CCN1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C27H30F7N3O/c1-17-11-21(28)5-6-23(17)24-15-22(36-8-3-4-9-36)7-10-37(24)25(38)35(2)16-18-12-19(26(29,30)31)14-20(13-18)27(32,33)34/h5-6,11-14,22,24H,3-4,7-10,15-16H2,1-2H3/t22-,24+/m0/s1
• InChIKey: XACOBIOIYOTECX-LADGPHEKSA-N
• XLogP: 7.03
• TPSA: 26.79 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.54
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-pyrrolidin-1-ylpiperidine-1-carboxamide (CID 51002992) is (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-pyrrolidin-1-ylpiperidine-1-carboxamide.

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

The canonical SMILES for (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-pyrrolidin-1-ylpiperidine-1-carboxamide is Cc1cc(F)ccc1[C@H]1C[C@@H](N2CCCC2)CCN1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

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

The InChIKey is XACOBIOIYOTECX-LADGPHEKSA-N. The full InChI is InChI=1S/C27H30F7N3O/c1-17-11-21(28)5-6-23(17)24-15-22(36-8-3-4-9-36)7-10-37(24)25(38)35(2)16-18-12-19(26(29,30)31)14-20(13-18)27(32,33)34/h5-6,11-14,22,24H,3-4,7-10,15-16H2,1-2H3/t22-,24+/m0/s1.

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

(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-pyrrolidin-1-ylpiperidine-1-carboxamide has a molecular weight of 545.54 g/mol, XLogP of 7.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-pyrrolidin-1-ylpiperidine-1-carboxamide is sourced from PubChem (CID 51002992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).