4-butoxy-N-[(3-chlorophenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid

C27H33ClF3N3O5 — CID 146057598

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

4-butoxy-N-[(3-chlorophenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 146057598) has the molecular formula C27H33ClF3N3O5 and a molecular weight of 572.02 g/mol. Its IUPAC name is 4-butoxy-N-[(3-chlorophenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-butoxy-N-[(3-chlorophenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 146057598
• Molecular Formula: C27H33ClF3N3O5
• Molecular Weight: 572.02 g/mol
• Exact Mass: 571.21
• IUPAC Name: 4-butoxy-N-[(3-chlorophenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
• SMILES: CCCCOc1ccc(C(=O)N(CCC(=O)N2CCNCC2)Cc2cccc(Cl)c2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H32ClN3O3.C2HF3O2/c1-2-3-17-32-23-9-7-21(8-10-23)25(31)29(19-20-5-4-6-22(26)18-20)14-11-24(30)28-15-12-27-13-16-28;3-2(4,5)1(6)7/h4-10,18,27H,2-3,11-17,19H2,1H3;(H,6,7)
• InChIKey: GIQUGXFRONHCEQ-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.02
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-butoxy-N-[(3-chlorophenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid (CID 146057598) is 4-butoxy-N-[(3-chlorophenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 4-butoxy-N-[(3-chlorophenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid is CCCCOc1ccc(C(=O)N(CCC(=O)N2CCNCC2)Cc2cccc(Cl)c2)cc1.O=C(O)C(F)(F)F.

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

The InChIKey is GIQUGXFRONHCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O3.C2HF3O2/c1-2-3-17-32-23-9-7-21(8-10-23)25(31)29(19-20-5-4-6-22(26)18-20)14-11-24(30)28-15-12-27-13-16-28;3-2(4,5)1(6)7/h4-10,18,27H,2-3,11-17,19H2,1H3;(H,6,7).

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

4-butoxy-N-[(3-chlorophenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 572.02 g/mol, XLogP of 4.62, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butoxy-N-[(3-chlorophenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146057598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).