3-chloro-4-fluoro-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid

C24H26ClF4N3O4 — CID 146057239

About 3-chloro-4-fluoro-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid

3-chloro-4-fluoro-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 146057239) has the molecular formula C24H26ClF4N3O4 and a molecular weight of 531.93 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-chloro-4-fluoro-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 146057239
• Molecular Formula: C24H26ClF4N3O4
• Molecular Weight: 531.93 g/mol
• Exact Mass: 531.15
• IUPAC Name: 3-chloro-4-fluoro-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(CN(CCC(=O)N2CCNCC2)C(=O)c2ccc(F)c(Cl)c2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H25ClFN3O2.C2HF3O2/c1-16-2-4-17(5-3-16)15-27(11-8-21(28)26-12-9-25-10-13-26)22(29)18-6-7-20(24)19(23)14-18;3-2(4,5)1(6)7/h2-7,14,25H,8-13,15H2,1H3;(H,6,7)
• InChIKey: BIGOLEXCDIPADC-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.93
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-chloro-4-fluoro-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid (CID 146057239) is 3-chloro-4-fluoro-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-chloro-4-fluoro-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-chloro-4-fluoro-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid is Cc1ccc(CN(CCC(=O)N2CCNCC2)C(=O)c2ccc(F)c(Cl)c2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-chloro-4-fluoro-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is BIGOLEXCDIPADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN3O2.C2HF3O2/c1-16-2-4-17(5-3-16)15-27(11-8-21(28)26-12-9-25-10-13-26)22(29)18-6-7-20(24)19(23)14-18;3-2(4,5)1(6)7/h2-7,14,25H,8-13,15H2,1H3;(H,6,7).

What are the key properties of 3-chloro-4-fluoro-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid?

3-chloro-4-fluoro-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 531.93 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-fluoro-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146057239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).