3-fluoro-N-[4-[4-(2-phenylbutanoyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide

C32H35FN4O3 — CID 42671961

About 3-fluoro-N-[4-[4-(2-phenylbutanoyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide

3-fluoro-N-[4-[4-(2-phenylbutanoyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide (PubChem CID 42671961) has the molecular formula C32H35FN4O3 and a molecular weight of 542.66 g/mol. Its IUPAC name is 3-fluoro-N-[4-[4-(2-phenylbutanoyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[4-[4-(2-phenylbutanoyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
• PubChem CID: 42671961
• Molecular Formula: C32H35FN4O3
• Molecular Weight: 542.66 g/mol
• Exact Mass: 542.27
• IUPAC Name: 3-fluoro-N-[4-[4-(2-phenylbutanoyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
• SMILES: CCC(C(=O)N1CCN(c2ccc(NC(=O)c3cccc(F)c3)cc2C(=O)N2CCCC2)CC1)c1ccccc1
• InChI: InChI=1S/C32H35FN4O3/c1-2-27(23-9-4-3-5-10-23)31(39)37-19-17-35(18-20-37)29-14-13-26(22-28(29)32(40)36-15-6-7-16-36)34-30(38)24-11-8-12-25(33)21-24/h3-5,8-14,21-22,27H,2,6-7,15-20H2,1H3,(H,34,38)
• InChIKey: YVTLGUQOVCYMQX-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.66
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[4-[4-(2-phenylbutanoyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide?

The IUPAC name of 3-fluoro-N-[4-[4-(2-phenylbutanoyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide (CID 42671961) is 3-fluoro-N-[4-[4-(2-phenylbutanoyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide.

What is the SMILES notation for 3-fluoro-N-[4-[4-(2-phenylbutanoyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide?

The canonical SMILES for 3-fluoro-N-[4-[4-(2-phenylbutanoyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide is CCC(C(=O)N1CCN(c2ccc(NC(=O)c3cccc(F)c3)cc2C(=O)N2CCCC2)CC1)c1ccccc1.

What is the InChIKey of 3-fluoro-N-[4-[4-(2-phenylbutanoyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide?

The InChIKey is YVTLGUQOVCYMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN4O3/c1-2-27(23-9-4-3-5-10-23)31(39)37-19-17-35(18-20-37)29-14-13-26(22-28(29)32(40)36-15-6-7-16-36)34-30(38)24-11-8-12-25(33)21-24/h3-5,8-14,21-22,27H,2,6-7,15-20H2,1H3,(H,34,38).

What are the key properties of 3-fluoro-N-[4-[4-(2-phenylbutanoyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide?

3-fluoro-N-[4-[4-(2-phenylbutanoyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide has a molecular weight of 542.66 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[4-[4-(2-phenylbutanoyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide is sourced from PubChem (CID 42671961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).