6-acetamido-3-ethyl-2-(2-fluorophenyl)-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)benzimidazole-4-carboxamide

C25H21F4N5O2 — CID 45165909

About 6-acetamido-3-ethyl-2-(2-fluorophenyl)-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)benzimidazole-4-carboxamide

6-acetamido-3-ethyl-2-(2-fluorophenyl)-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)benzimidazole-4-carboxamide (PubChem CID 45165909) has the molecular formula C25H21F4N5O2 and a molecular weight of 499.47 g/mol. Its IUPAC name is 6-acetamido-3-ethyl-2-(2-fluorophenyl)-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)benzimidazole-4-carboxamide.

Molecular Properties

• Compound Name: 6-acetamido-3-ethyl-2-(2-fluorophenyl)-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)benzimidazole-4-carboxamide
• PubChem CID: 45165909
• Molecular Formula: C25H21F4N5O2
• Molecular Weight: 499.47 g/mol
• Exact Mass: 499.16
• IUPAC Name: 6-acetamido-3-ethyl-2-(2-fluorophenyl)-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)benzimidazole-4-carboxamide
• SMILES: CCn1c(-c2ccccc2F)nc2cc(NC(C)=O)cc(C(=O)NC(c3ccccn3)C(F)(F)F)c21
• InChI: InChI=1S/C25H21F4N5O2/c1-3-34-21-17(24(36)33-22(25(27,28)29)19-10-6-7-11-30-19)12-15(31-14(2)35)13-20(21)32-23(34)16-8-4-5-9-18(16)26/h4-13,22H,3H2,1-2H3,(H,31,35)(H,33,36)
• InChIKey: PUAJHMCBYIMSCL-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.47
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-acetamido-3-ethyl-2-(2-fluorophenyl)-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)benzimidazole-4-carboxamide?

The IUPAC name of 6-acetamido-3-ethyl-2-(2-fluorophenyl)-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)benzimidazole-4-carboxamide (CID 45165909) is 6-acetamido-3-ethyl-2-(2-fluorophenyl)-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)benzimidazole-4-carboxamide.

What is the SMILES notation for 6-acetamido-3-ethyl-2-(2-fluorophenyl)-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)benzimidazole-4-carboxamide?

The canonical SMILES for 6-acetamido-3-ethyl-2-(2-fluorophenyl)-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)benzimidazole-4-carboxamide is CCn1c(-c2ccccc2F)nc2cc(NC(C)=O)cc(C(=O)NC(c3ccccn3)C(F)(F)F)c21.

What is the InChIKey of 6-acetamido-3-ethyl-2-(2-fluorophenyl)-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)benzimidazole-4-carboxamide?

The InChIKey is PUAJHMCBYIMSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N5O2/c1-3-34-21-17(24(36)33-22(25(27,28)29)19-10-6-7-11-30-19)12-15(31-14(2)35)13-20(21)32-23(34)16-8-4-5-9-18(16)26/h4-13,22H,3H2,1-2H3,(H,31,35)(H,33,36).

What are the key properties of 6-acetamido-3-ethyl-2-(2-fluorophenyl)-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)benzimidazole-4-carboxamide?

6-acetamido-3-ethyl-2-(2-fluorophenyl)-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)benzimidazole-4-carboxamide has a molecular weight of 499.47 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-acetamido-3-ethyl-2-(2-fluorophenyl)-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)benzimidazole-4-carboxamide is sourced from PubChem (CID 45165909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).