4-fluoro-N-[5-[1-[(2,4,6-trimethylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide

C29H32FN3O — CID 16991724

About 4-fluoro-N-[5-[1-[(2,4,6-trimethylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide

4-fluoro-N-[5-[1-[(2,4,6-trimethylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide (PubChem CID 16991724) has the molecular formula C29H32FN3O and a molecular weight of 457.59 g/mol. Its IUPAC name is 4-fluoro-N-[5-[1-[(2,4,6-trimethylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[5-[1-[(2,4,6-trimethylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide
• PubChem CID: 16991724
• Molecular Formula: C29H32FN3O
• Molecular Weight: 457.59 g/mol
• Exact Mass: 457.25
• IUPAC Name: 4-fluoro-N-[5-[1-[(2,4,6-trimethylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide
• SMILES: Cc1cc(C)c(Cn2c(CCCCCNC(=O)c3ccc(F)cc3)nc3ccccc32)c(C)c1
• InChI: InChI=1S/C29H32FN3O/c1-20-17-21(2)25(22(3)18-20)19-33-27-10-7-6-9-26(27)32-28(33)11-5-4-8-16-31-29(34)23-12-14-24(30)15-13-23/h6-7,9-10,12-15,17-18H,4-5,8,11,16,19H2,1-3H3,(H,31,34)
• InChIKey: FDCAGLJFFWTBTO-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.59
LogP ≤ 5	6.29
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 4-fluoro-N-[5-[1-[(2,4,6-trimethylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide?

The IUPAC name of 4-fluoro-N-[5-[1-[(2,4,6-trimethylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide (CID 16991724) is 4-fluoro-N-[5-[1-[(2,4,6-trimethylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide.

What is the SMILES notation for 4-fluoro-N-[5-[1-[(2,4,6-trimethylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide?

The canonical SMILES for 4-fluoro-N-[5-[1-[(2,4,6-trimethylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide is Cc1cc(C)c(Cn2c(CCCCCNC(=O)c3ccc(F)cc3)nc3ccccc32)c(C)c1.

What is the InChIKey of 4-fluoro-N-[5-[1-[(2,4,6-trimethylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide?

The InChIKey is FDCAGLJFFWTBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O/c1-20-17-21(2)25(22(3)18-20)19-33-27-10-7-6-9-26(27)32-28(33)11-5-4-8-16-31-29(34)23-12-14-24(30)15-13-23/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 4-fluoro-N-[5-[1-[(2,4,6-trimethylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide?

4-fluoro-N-[5-[1-[(2,4,6-trimethylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide has a molecular weight of 457.59 g/mol, XLogP of 6.29, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[5-[1-[(2,4,6-trimethylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide is sourced from PubChem (CID 16991724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).