N-[5-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]pentyl]-4-fluorobenzamide

C28H29ClFN3O2 — CID 16991791

About N-[5-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]pentyl]-4-fluorobenzamide

N-[5-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]pentyl]-4-fluorobenzamide (PubChem CID 16991791) has the molecular formula C28H29ClFN3O2 and a molecular weight of 494.01 g/mol. Its IUPAC name is N-[5-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]pentyl]-4-fluorobenzamide.

Molecular Properties

• Compound Name: N-[5-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]pentyl]-4-fluorobenzamide
• PubChem CID: 16991791
• Molecular Formula: C28H29ClFN3O2
• Molecular Weight: 494.01 g/mol
• Exact Mass: 493.19
• IUPAC Name: N-[5-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]pentyl]-4-fluorobenzamide
• SMILES: O=C(NCCCCCc1nc2ccccc2n1CCCOc1ccc(Cl)cc1)c1ccc(F)cc1
• InChI: InChI=1S/C28H29ClFN3O2/c29-22-12-16-24(17-13-22)35-20-6-19-33-26-8-4-3-7-25(26)32-27(33)9-2-1-5-18-31-28(34)21-10-14-23(30)15-11-21/h3-4,7-8,10-17H,1-2,5-6,9,18-20H2,(H,31,34)
• InChIKey: XUPOLXUETTZSMG-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.01
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]pentyl]-4-fluorobenzamide?

The IUPAC name of N-[5-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]pentyl]-4-fluorobenzamide (CID 16991791) is N-[5-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]pentyl]-4-fluorobenzamide.

What is the SMILES notation for N-[5-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]pentyl]-4-fluorobenzamide?

The canonical SMILES for N-[5-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]pentyl]-4-fluorobenzamide is O=C(NCCCCCc1nc2ccccc2n1CCCOc1ccc(Cl)cc1)c1ccc(F)cc1.

What is the InChIKey of N-[5-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]pentyl]-4-fluorobenzamide?

The InChIKey is XUPOLXUETTZSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN3O2/c29-22-12-16-24(17-13-22)35-20-6-19-33-26-8-4-3-7-25(26)32-27(33)9-2-1-5-18-31-28(34)21-10-14-23(30)15-11-21/h3-4,7-8,10-17H,1-2,5-6,9,18-20H2,(H,31,34).

What are the key properties of N-[5-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]pentyl]-4-fluorobenzamide?

N-[5-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]pentyl]-4-fluorobenzamide has a molecular weight of 494.01 g/mol, XLogP of 6.44, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]pentyl]-4-fluorobenzamide is sourced from PubChem (CID 16991791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).