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

C27H29F7N4O2 — CID 10196686

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

(4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(2-oxopiperazin-1-yl)piperidine-1-carboxamide (PubChem CID 10196686) has the molecular formula C27H29F7N4O2 and a molecular weight of 574.54 g/mol. Its IUPAC name is (4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(2-oxopiperazin-1-yl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: (4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(2-oxopiperazin-1-yl)piperidine-1-carboxamide
• PubChem CID: 10196686
• Molecular Formula: C27H29F7N4O2
• Molecular Weight: 574.54 g/mol
• Exact Mass: 574.22
• IUPAC Name: (4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(2-oxopiperazin-1-yl)piperidine-1-carboxamide
• SMILES: Cc1cc(F)ccc1C1C[C@@H](N2CCNCC2=O)CCN1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C27H29F7N4O2/c1-16-9-20(28)3-4-22(16)23-13-21(37-8-6-35-14-24(37)39)5-7-38(23)25(40)36(2)15-17-10-18(26(29,30)31)12-19(11-17)27(32,33)34/h3-4,9-12,21,23,35H,5-8,13-15H2,1-2H3/t21-,23?/m0/s1
• InChIKey: JVYAITKCYYKOGQ-BBQAJUCSSA-N
• XLogP: 5.36
• TPSA: 55.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.54
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(2-oxopiperazin-1-yl)piperidine-1-carboxamide (CID 10196686) is (4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(2-oxopiperazin-1-yl)piperidine-1-carboxamide.

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

The canonical SMILES for (4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(2-oxopiperazin-1-yl)piperidine-1-carboxamide is Cc1cc(F)ccc1C1C[C@@H](N2CCNCC2=O)CCN1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

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

The InChIKey is JVYAITKCYYKOGQ-BBQAJUCSSA-N. The full InChI is InChI=1S/C27H29F7N4O2/c1-16-9-20(28)3-4-22(16)23-13-21(37-8-6-35-14-24(37)39)5-7-38(23)25(40)36(2)15-17-10-18(26(29,30)31)12-19(11-17)27(32,33)34/h3-4,9-12,21,23,35H,5-8,13-15H2,1-2H3/t21-,23?/m0/s1.

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

(4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(2-oxopiperazin-1-yl)piperidine-1-carboxamide has a molecular weight of 574.54 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(2-oxopiperazin-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 10196686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).