2,3,6-trifluoro-N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)benzamide

C22H23F4N3O — CID 18732433

About 2,3,6-trifluoro-N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)benzamide

2,3,6-trifluoro-N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)benzamide (PubChem CID 18732433) has the molecular formula C22H23F4N3O and a molecular weight of 421.44 g/mol. Its IUPAC name is 2,3,6-trifluoro-N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)benzamide.

Molecular Properties

• Compound Name: 2,3,6-trifluoro-N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)benzamide
• PubChem CID: 18732433
• Molecular Formula: C22H23F4N3O
• Molecular Weight: 421.44 g/mol
• Exact Mass: 421.18
• IUPAC Name: 2,3,6-trifluoro-N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)benzamide
• SMILES: CCCn1c(CN(CC(C)C)C(=O)c2c(F)ccc(F)c2F)nc2ccc(F)cc21
• InChI: InChI=1S/C22H23F4N3O/c1-4-9-29-18-10-14(23)5-8-17(18)27-19(29)12-28(11-13(2)3)22(30)20-15(24)6-7-16(25)21(20)26/h5-8,10,13H,4,9,11-12H2,1-3H3
• InChIKey: YMJFCSBNMUVJDY-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 38.13 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.44
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,6-trifluoro-N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)benzamide?

The IUPAC name of 2,3,6-trifluoro-N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)benzamide (CID 18732433) is 2,3,6-trifluoro-N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)benzamide.

What is the SMILES notation for 2,3,6-trifluoro-N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)benzamide?

The canonical SMILES for 2,3,6-trifluoro-N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)benzamide is CCCn1c(CN(CC(C)C)C(=O)c2c(F)ccc(F)c2F)nc2ccc(F)cc21.

What is the InChIKey of 2,3,6-trifluoro-N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)benzamide?

The InChIKey is YMJFCSBNMUVJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4N3O/c1-4-9-29-18-10-14(23)5-8-17(18)27-19(29)12-28(11-13(2)3)22(30)20-15(24)6-7-16(25)21(20)26/h5-8,10,13H,4,9,11-12H2,1-3H3.

What are the key properties of 2,3,6-trifluoro-N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)benzamide?

2,3,6-trifluoro-N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)benzamide has a molecular weight of 421.44 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,6-trifluoro-N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 18732433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).