3-bromo-N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-pentylbenzamide

C23H27BrFN3O — CID 18732852

About 3-bromo-N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-pentylbenzamide

3-bromo-N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-pentylbenzamide (PubChem CID 18732852) has the molecular formula C23H27BrFN3O and a molecular weight of 460.39 g/mol. Its IUPAC name is 3-bromo-N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-pentylbenzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-pentylbenzamide
• PubChem CID: 18732852
• Molecular Formula: C23H27BrFN3O
• Molecular Weight: 460.39 g/mol
• Exact Mass: 459.13
• IUPAC Name: 3-bromo-N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-pentylbenzamide
• SMILES: CCCCCN(Cc1nc2ccc(F)cc2n1CCC)C(=O)c1cccc(Br)c1
• InChI: InChI=1S/C23H27BrFN3O/c1-3-5-6-13-27(23(29)17-8-7-9-18(24)14-17)16-22-26-20-11-10-19(25)15-21(20)28(22)12-4-2/h7-11,14-15H,3-6,12-13,16H2,1-2H3
• InChIKey: GZTPLHIIPMULTE-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 38.13 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.39
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
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 3-bromo-N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-pentylbenzamide?

The IUPAC name of 3-bromo-N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-pentylbenzamide (CID 18732852) is 3-bromo-N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-pentylbenzamide.

What is the SMILES notation for 3-bromo-N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-pentylbenzamide?

The canonical SMILES for 3-bromo-N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-pentylbenzamide is CCCCCN(Cc1nc2ccc(F)cc2n1CCC)C(=O)c1cccc(Br)c1.

What is the InChIKey of 3-bromo-N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-pentylbenzamide?

The InChIKey is GZTPLHIIPMULTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrFN3O/c1-3-5-6-13-27(23(29)17-8-7-9-18(24)14-17)16-22-26-20-11-10-19(25)15-21(20)28(22)12-4-2/h7-11,14-15H,3-6,12-13,16H2,1-2H3.

What are the key properties of 3-bromo-N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-pentylbenzamide?

3-bromo-N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-pentylbenzamide has a molecular weight of 460.39 g/mol, XLogP of 6.18, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-pentylbenzamide is sourced from PubChem (CID 18732852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).