5-[2-(3-aminopropoxy)-5-(4-methylpentanoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

C31H33FN2O4 — CID 58472875

About 5-[2-(3-aminopropoxy)-5-(4-methylpentanoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

5-[2-(3-aminopropoxy)-5-(4-methylpentanoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 58472875) has the molecular formula C31H33FN2O4 and a molecular weight of 516.61 g/mol. Its IUPAC name is 5-[2-(3-aminopropoxy)-5-(4-methylpentanoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-(3-aminopropoxy)-5-(4-methylpentanoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• PubChem CID: 58472875
• Molecular Formula: C31H33FN2O4
• Molecular Weight: 516.61 g/mol
• Exact Mass: 516.24
• IUPAC Name: 5-[2-(3-aminopropoxy)-5-(4-methylpentanoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)CCC(C)C)ccc3OCCCN)cc12
• InChI: InChI=1S/C31H33FN2O4/c1-19(2)5-12-26(35)22-9-13-27(37-16-4-15-33)24(18-22)21-8-14-28-25(17-21)29(31(36)34-3)30(38-28)20-6-10-23(32)11-7-20/h6-11,13-14,17-19H,4-5,12,15-16,33H2,1-3H3,(H,34,36)
• InChIKey: ILHVCELJCUVRMS-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 94.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.61
LogP ≤ 5	6.61
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 5-[2-(3-aminopropoxy)-5-(4-methylpentanoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[2-(3-aminopropoxy)-5-(4-methylpentanoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 58472875) is 5-[2-(3-aminopropoxy)-5-(4-methylpentanoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[2-(3-aminopropoxy)-5-(4-methylpentanoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[2-(3-aminopropoxy)-5-(4-methylpentanoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)CCC(C)C)ccc3OCCCN)cc12.

What is the InChIKey of 5-[2-(3-aminopropoxy)-5-(4-methylpentanoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The InChIKey is ILHVCELJCUVRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN2O4/c1-19(2)5-12-26(35)22-9-13-27(37-16-4-15-33)24(18-22)21-8-14-28-25(17-21)29(31(36)34-3)30(38-28)20-6-10-23(32)11-7-20/h6-11,13-14,17-19H,4-5,12,15-16,33H2,1-3H3,(H,34,36).

What are the key properties of 5-[2-(3-aminopropoxy)-5-(4-methylpentanoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

5-[2-(3-aminopropoxy)-5-(4-methylpentanoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 516.61 g/mol, XLogP of 6.61, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(3-aminopropoxy)-5-(4-methylpentanoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 58472875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).