2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone

C31H40F3N3O2 — CID 20794645

About 2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone

2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone (PubChem CID 20794645) has the molecular formula C31H40F3N3O2 and a molecular weight of 543.67 g/mol. Its IUPAC name is 2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
• PubChem CID: 20794645
• Molecular Formula: C31H40F3N3O2
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.31
• IUPAC Name: 2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccccc3)c3ccc(C(F)(F)F)cc3)CC2C(C)(C)C)CC1
• InChI: InChI=1S/C31H40F3N3O2/c1-22(38)35-16-14-23(15-17-35)20-28(39)37-19-18-36(21-27(37)30(2,3)4)29(24-8-6-5-7-9-24)25-10-12-26(13-11-25)31(32,33)34/h5-13,23,27,29H,14-21H2,1-4H3
• InChIKey: LFZSYSOXCXTJLD-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 43.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone?

The IUPAC name of 2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone (CID 20794645) is 2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone is CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccccc3)c3ccc(C(F)(F)F)cc3)CC2C(C)(C)C)CC1.

What is the InChIKey of 2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone?

The InChIKey is LFZSYSOXCXTJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F3N3O2/c1-22(38)35-16-14-23(15-17-35)20-28(39)37-19-18-36(21-27(37)30(2,3)4)29(24-8-6-5-7-9-24)25-10-12-26(13-11-25)31(32,33)34/h5-13,23,27,29H,14-21H2,1-4H3.

What are the key properties of 2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone?

2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone has a molecular weight of 543.67 g/mol, XLogP of 6.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 20794645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).