N-[3-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide

C26H25ClFN3O — CID 16986020

About N-[3-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide

N-[3-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide (PubChem CID 16986020) has the molecular formula C26H25ClFN3O and a molecular weight of 449.96 g/mol. Its IUPAC name is N-[3-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[3-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide
• PubChem CID: 16986020
• Molecular Formula: C26H25ClFN3O
• Molecular Weight: 449.96 g/mol
• Exact Mass: 449.17
• IUPAC Name: N-[3-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide
• SMILES: O=C(CCc1ccccc1)NCCCc1nc2ccccc2n1Cc1c(F)cccc1Cl
• InChI: InChI=1S/C26H25ClFN3O/c27-21-10-6-11-22(28)20(21)18-31-24-13-5-4-12-23(24)30-25(31)14-7-17-29-26(32)16-15-19-8-2-1-3-9-19/h1-6,8-13H,7,14-18H2,(H,29,32)
• InChIKey: OTMCOXJHQSTMSI-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.96
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide?

The IUPAC name of N-[3-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide (CID 16986020) is N-[3-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide.

What is the SMILES notation for N-[3-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide?

The canonical SMILES for N-[3-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide is O=C(CCc1ccccc1)NCCCc1nc2ccccc2n1Cc1c(F)cccc1Cl.

What is the InChIKey of N-[3-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide?

The InChIKey is OTMCOXJHQSTMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN3O/c27-21-10-6-11-22(28)20(21)18-31-24-13-5-4-12-23(24)30-25(31)14-7-17-29-26(32)16-15-19-8-2-1-3-9-19/h1-6,8-13H,7,14-18H2,(H,29,32).

What are the key properties of N-[3-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide?

N-[3-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide has a molecular weight of 449.96 g/mol, XLogP of 5.56, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide is sourced from PubChem (CID 16986020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).