N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(2-oxo-1-propoxybutyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

C26H29F4N3O4 — CID 166958127

About N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(2-oxo-1-propoxybutyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(2-oxo-1-propoxybutyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 166958127) has the molecular formula C26H29F4N3O4 and a molecular weight of 523.53 g/mol. Its IUPAC name is N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(2-oxo-1-propoxybutyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(2-oxo-1-propoxybutyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 166958127
• Molecular Formula: C26H29F4N3O4
• Molecular Weight: 523.53 g/mol
• Exact Mass: 523.21
• IUPAC Name: N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(2-oxo-1-propoxybutyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
• SMILES: CCCOC(C(=O)CC)c1ccc2c(c1)nc(NC(=O)c1cccc(C(F)(F)F)c1)n2CC(C)(F)CO
• InChI: InChI=1S/C26H29F4N3O4/c1-4-11-37-22(21(35)5-2)16-9-10-20-19(13-16)31-24(33(20)14-25(3,27)15-34)32-23(36)17-7-6-8-18(12-17)26(28,29)30/h6-10,12-13,22,34H,4-5,11,14-15H2,1-3H3,(H,31,32,36)
• InChIKey: BRYWOBSKKJHXJA-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 93.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.53
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(2-oxo-1-propoxybutyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(2-oxo-1-propoxybutyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 166958127) is N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(2-oxo-1-propoxybutyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(2-oxo-1-propoxybutyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(2-oxo-1-propoxybutyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is CCCOC(C(=O)CC)c1ccc2c(c1)nc(NC(=O)c1cccc(C(F)(F)F)c1)n2CC(C)(F)CO.

What is the InChIKey of N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(2-oxo-1-propoxybutyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?

The InChIKey is BRYWOBSKKJHXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F4N3O4/c1-4-11-37-22(21(35)5-2)16-9-10-20-19(13-16)31-24(33(20)14-25(3,27)15-34)32-23(36)17-7-6-8-18(12-17)26(28,29)30/h6-10,12-13,22,34H,4-5,11,14-15H2,1-3H3,(H,31,32,36).

What are the key properties of N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(2-oxo-1-propoxybutyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?

N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(2-oxo-1-propoxybutyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 523.53 g/mol, XLogP of 5.47, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-fluoro-3-hydroxy-2-methylpropyl)-5-(2-oxo-1-propoxybutyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 166958127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).