4-[4-[acetyl(methyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N,2-dimethylbutanamide

C28H33Cl2F4N3O2 — CID 25222441

About 4-[4-[acetyl(methyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N,2-dimethylbutanamide

4-[4-[acetyl(methyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N,2-dimethylbutanamide (PubChem CID 25222441) has the molecular formula C28H33Cl2F4N3O2 and a molecular weight of 590.49 g/mol. Its IUPAC name is 4-[4-[acetyl(methyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N,2-dimethylbutanamide.

Molecular Properties

• Compound Name: 4-[4-[acetyl(methyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N,2-dimethylbutanamide
• PubChem CID: 25222441
• Molecular Formula: C28H33Cl2F4N3O2
• Molecular Weight: 590.49 g/mol
• Exact Mass: 589.19
• IUPAC Name: 4-[4-[acetyl(methyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N,2-dimethylbutanamide
• SMILES: CC(=O)N(C)C1CCN(CCC(C)(C(=O)N(C)Cc2ccc(F)c(C(F)(F)F)c2)c2ccc(Cl)c(Cl)c2)CC1
• InChI: InChI=1S/C28H33Cl2F4N3O2/c1-18(38)36(4)21-9-12-37(13-10-21)14-11-27(2,20-6-7-23(29)24(30)16-20)26(39)35(3)17-19-5-8-25(31)22(15-19)28(32,33)34/h5-8,15-16,21H,9-14,17H2,1-4H3
• InChIKey: JMEKLKBPAWJBOV-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 43.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.49
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[4-[acetyl(methyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N,2-dimethylbutanamide?

The IUPAC name of 4-[4-[acetyl(methyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N,2-dimethylbutanamide (CID 25222441) is 4-[4-[acetyl(methyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N,2-dimethylbutanamide.

What is the SMILES notation for 4-[4-[acetyl(methyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N,2-dimethylbutanamide?

The canonical SMILES for 4-[4-[acetyl(methyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N,2-dimethylbutanamide is CC(=O)N(C)C1CCN(CCC(C)(C(=O)N(C)Cc2ccc(F)c(C(F)(F)F)c2)c2ccc(Cl)c(Cl)c2)CC1.

What is the InChIKey of 4-[4-[acetyl(methyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N,2-dimethylbutanamide?

The InChIKey is JMEKLKBPAWJBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33Cl2F4N3O2/c1-18(38)36(4)21-9-12-37(13-10-21)14-11-27(2,20-6-7-23(29)24(30)16-20)26(39)35(3)17-19-5-8-25(31)22(15-19)28(32,33)34/h5-8,15-16,21H,9-14,17H2,1-4H3.

What are the key properties of 4-[4-[acetyl(methyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N,2-dimethylbutanamide?

4-[4-[acetyl(methyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N,2-dimethylbutanamide has a molecular weight of 590.49 g/mol, XLogP of 6.40, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[acetyl(methyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N,2-dimethylbutanamide is sourced from PubChem (CID 25222441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).