(2S)-N-(1-acetylpiperidin-4-yl)-2-tert-butyl-4-[(4-methylphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide

C31H41F3N4O2 — CID 70878924

About (2S)-N-(1-acetylpiperidin-4-yl)-2-tert-butyl-4-[(4-methylphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide

(2S)-N-(1-acetylpiperidin-4-yl)-2-tert-butyl-4-[(4-methylphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide (PubChem CID 70878924) has the molecular formula C31H41F3N4O2 and a molecular weight of 558.69 g/mol. Its IUPAC name is (2S)-N-(1-acetylpiperidin-4-yl)-2-tert-butyl-4-[(4-methylphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-(1-acetylpiperidin-4-yl)-2-tert-butyl-4-[(4-methylphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide
• PubChem CID: 70878924
• Molecular Formula: C31H41F3N4O2
• Molecular Weight: 558.69 g/mol
• Exact Mass: 558.32
• IUPAC Name: (2S)-N-(1-acetylpiperidin-4-yl)-2-tert-butyl-4-[(4-methylphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide
• SMILES: CC(=O)N1CCC(NC(=O)N2CCN(C(c3ccc(C)cc3)c3ccc(C(F)(F)F)cc3)C[C@@H]2C(C)(C)C)CC1
• InChI: InChI=1S/C31H41F3N4O2/c1-21-6-8-23(9-7-21)28(24-10-12-25(13-11-24)31(32,33)34)37-18-19-38(27(20-37)30(3,4)5)29(40)35-26-14-16-36(17-15-26)22(2)39/h6-13,26-28H,14-20H2,1-5H3,(H,35,40)/t27-,28?/m1/s1
• InChIKey: GXNLXFYPMQVBSS-QXPUDEPPSA-N
• XLogP: 5.86
• 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	558.69
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-acetylpiperidin-4-yl)-2-tert-butyl-4-[(4-methylphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide?

The IUPAC name of (2S)-N-(1-acetylpiperidin-4-yl)-2-tert-butyl-4-[(4-methylphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide (CID 70878924) is (2S)-N-(1-acetylpiperidin-4-yl)-2-tert-butyl-4-[(4-methylphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide.

What is the SMILES notation for (2S)-N-(1-acetylpiperidin-4-yl)-2-tert-butyl-4-[(4-methylphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide?

The canonical SMILES for (2S)-N-(1-acetylpiperidin-4-yl)-2-tert-butyl-4-[(4-methylphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide is CC(=O)N1CCC(NC(=O)N2CCN(C(c3ccc(C)cc3)c3ccc(C(F)(F)F)cc3)C[C@@H]2C(C)(C)C)CC1.

What is the InChIKey of (2S)-N-(1-acetylpiperidin-4-yl)-2-tert-butyl-4-[(4-methylphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide?

The InChIKey is GXNLXFYPMQVBSS-QXPUDEPPSA-N. The full InChI is InChI=1S/C31H41F3N4O2/c1-21-6-8-23(9-7-21)28(24-10-12-25(13-11-24)31(32,33)34)37-18-19-38(27(20-37)30(3,4)5)29(40)35-26-14-16-36(17-15-26)22(2)39/h6-13,26-28H,14-20H2,1-5H3,(H,35,40)/t27-,28?/m1/s1.

What are the key properties of (2S)-N-(1-acetylpiperidin-4-yl)-2-tert-butyl-4-[(4-methylphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide?

(2S)-N-(1-acetylpiperidin-4-yl)-2-tert-butyl-4-[(4-methylphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide has a molecular weight of 558.69 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(1-acetylpiperidin-4-yl)-2-tert-butyl-4-[(4-methylphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 70878924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).