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

C28H31F7N4O2 — CID 10129122

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

(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(4-methyl-2-oxopiperazin-1-yl)piperidine-1-carboxamide (PubChem CID 10129122) has the molecular formula C28H31F7N4O2 and a molecular weight of 588.57 g/mol. Its IUPAC name is (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(4-methyl-2-oxopiperazin-1-yl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(4-methyl-2-oxopiperazin-1-yl)piperidine-1-carboxamide
• PubChem CID: 10129122
• Molecular Formula: C28H31F7N4O2
• Molecular Weight: 588.57 g/mol
• Exact Mass: 588.23
• IUPAC Name: (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(4-methyl-2-oxopiperazin-1-yl)piperidine-1-carboxamide
• SMILES: Cc1cc(F)ccc1[C@H]1C[C@@H](N2CCN(C)CC2=O)CCN1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C28H31F7N4O2/c1-17-10-21(29)4-5-23(17)24-14-22(38-9-8-36(2)16-25(38)40)6-7-39(24)26(41)37(3)15-18-11-19(27(30,31)32)13-20(12-18)28(33,34)35/h4-5,10-13,22,24H,6-9,14-16H2,1-3H3/t22-,24+/m0/s1
• InChIKey: PONORQLUGAWNAJ-LADGPHEKSA-N
• XLogP: 5.70
• TPSA: 47.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.57
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-(4-methyl-2-oxopiperazin-1-yl)piperidine-1-carboxamide?

The IUPAC name of (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(4-methyl-2-oxopiperazin-1-yl)piperidine-1-carboxamide (CID 10129122) is (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(4-methyl-2-oxopiperazin-1-yl)piperidine-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-(4-methyl-2-oxopiperazin-1-yl)piperidine-1-carboxamide?

The canonical SMILES for (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(4-methyl-2-oxopiperazin-1-yl)piperidine-1-carboxamide is Cc1cc(F)ccc1[C@H]1C[C@@H](N2CCN(C)CC2=O)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-(4-methyl-2-oxopiperazin-1-yl)piperidine-1-carboxamide?

The InChIKey is PONORQLUGAWNAJ-LADGPHEKSA-N. The full InChI is InChI=1S/C28H31F7N4O2/c1-17-10-21(29)4-5-23(17)24-14-22(38-9-8-36(2)16-25(38)40)6-7-39(24)26(41)37(3)15-18-11-19(27(30,31)32)13-20(12-18)28(33,34)35/h4-5,10-13,22,24H,6-9,14-16H2,1-3H3/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-(4-methyl-2-oxopiperazin-1-yl)piperidine-1-carboxamide?

(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(4-methyl-2-oxopiperazin-1-yl)piperidine-1-carboxamide has a molecular weight of 588.57 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 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-(4-methyl-2-oxopiperazin-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 10129122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).