N-[5-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide

C23H27ClFN3O — CID 16988648

About N-[5-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide

N-[5-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide (PubChem CID 16988648) has the molecular formula C23H27ClFN3O and a molecular weight of 415.94 g/mol. Its IUPAC name is N-[5-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[5-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide
• PubChem CID: 16988648
• Molecular Formula: C23H27ClFN3O
• Molecular Weight: 415.94 g/mol
• Exact Mass: 415.18
• IUPAC Name: N-[5-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide
• SMILES: CC(C)C(=O)NCCCCCc1nc2ccccc2n1Cc1c(F)cccc1Cl
• InChI: InChI=1S/C23H27ClFN3O/c1-16(2)23(29)26-14-7-3-4-13-22-27-20-11-5-6-12-21(20)28(22)15-17-18(24)9-8-10-19(17)25/h5-6,8-12,16H,3-4,7,13-15H2,1-2H3,(H,26,29)
• InChIKey: QPRHNVUHTJPUFN-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.94
LogP ≤ 5	5.36
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-[5-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide?

The IUPAC name of N-[5-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide (CID 16988648) is N-[5-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide.

What is the SMILES notation for N-[5-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide?

The canonical SMILES for N-[5-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide is CC(C)C(=O)NCCCCCc1nc2ccccc2n1Cc1c(F)cccc1Cl.

What is the InChIKey of N-[5-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide?

The InChIKey is QPRHNVUHTJPUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN3O/c1-16(2)23(29)26-14-7-3-4-13-22-27-20-11-5-6-12-21(20)28(22)15-17-18(24)9-8-10-19(17)25/h5-6,8-12,16H,3-4,7,13-15H2,1-2H3,(H,26,29).

What are the key properties of N-[5-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide?

N-[5-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide has a molecular weight of 415.94 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide is sourced from PubChem (CID 16988648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).