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

C23H23ClF5N3O4 — CID 146057393

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

3-chloro-4-fluoro-N-[(4-fluorophenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 146057393) has the molecular formula C23H23ClF5N3O4 and a molecular weight of 535.90 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[(4-fluorophenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-chloro-4-fluoro-N-[(4-fluorophenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 146057393
• Molecular Formula: C23H23ClF5N3O4
• Molecular Weight: 535.90 g/mol
• Exact Mass: 535.13
• IUPAC Name: 3-chloro-4-fluoro-N-[(4-fluorophenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(CCN(Cc1ccc(F)cc1)C(=O)c1ccc(F)c(Cl)c1)N1CCNCC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H22ClF2N3O2.C2HF3O2/c22-18-13-16(3-6-19(18)24)21(29)27(14-15-1-4-17(23)5-2-15)10-7-20(28)26-11-8-25-9-12-26;3-2(4,5)1(6)7/h1-6,13,25H,7-12,14H2;(H,6,7)
• InChIKey: BWTPQGCDHXUUJN-UHFFFAOYSA-N
• XLogP: 3.72
• 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	535.90
LogP ≤ 5	3.72
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-fluorophenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-chloro-4-fluoro-N-[(4-fluorophenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid (CID 146057393) is 3-chloro-4-fluoro-N-[(4-fluorophenyl)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-fluorophenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-chloro-4-fluoro-N-[(4-fluorophenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid is O=C(CCN(Cc1ccc(F)cc1)C(=O)c1ccc(F)c(Cl)c1)N1CCNCC1.O=C(O)C(F)(F)F.

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

The InChIKey is BWTPQGCDHXUUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF2N3O2.C2HF3O2/c22-18-13-16(3-6-19(18)24)21(29)27(14-15-1-4-17(23)5-2-15)10-7-20(28)26-11-8-25-9-12-26;3-2(4,5)1(6)7/h1-6,13,25H,7-12,14H2;(H,6,7).

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

3-chloro-4-fluoro-N-[(4-fluorophenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 535.90 g/mol, XLogP of 3.72, 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-fluorophenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146057393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).