N-[5-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide

C29H32FN3O4 — CID 16991086

About N-[5-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide

N-[5-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide (PubChem CID 16991086) has the molecular formula C29H32FN3O4 and a molecular weight of 505.59 g/mol. Its IUPAC name is N-[5-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

• Compound Name: N-[5-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide
• PubChem CID: 16991086
• Molecular Formula: C29H32FN3O4
• Molecular Weight: 505.59 g/mol
• Exact Mass: 505.24
• IUPAC Name: N-[5-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide
• SMILES: COc1cc(C(=O)NCCCCCc2nc3ccccc3n2Cc2ccc(F)cc2)cc(OC)c1OC
• InChI: InChI=1S/C29H32FN3O4/c1-35-25-17-21(18-26(36-2)28(25)37-3)29(34)31-16-8-4-5-11-27-32-23-9-6-7-10-24(23)33(27)19-20-12-14-22(30)15-13-20/h6-7,9-10,12-15,17-18H,4-5,8,11,16,19H2,1-3H3,(H,31,34)
• InChIKey: ZXOJDOQZFPCSJK-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.59
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[(4-fluorophenyl)methyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide?

The IUPAC name of N-[5-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide (CID 16991086) is N-[5-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide.

What is the SMILES notation for N-[5-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide?

The canonical SMILES for N-[5-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NCCCCCc2nc3ccccc3n2Cc2ccc(F)cc2)cc(OC)c1OC.

What is the InChIKey of N-[5-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide?

The InChIKey is ZXOJDOQZFPCSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O4/c1-35-25-17-21(18-26(36-2)28(25)37-3)29(34)31-16-8-4-5-11-27-32-23-9-6-7-10-24(23)33(27)19-20-12-14-22(30)15-13-20/h6-7,9-10,12-15,17-18H,4-5,8,11,16,19H2,1-3H3,(H,31,34).

What are the key properties of N-[5-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide?

N-[5-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide has a molecular weight of 505.59 g/mol, XLogP of 5.39, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 16991086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).