N-[6-(2-chloro-5-fluorobenzoyl)-7-cyano-2-imino-1-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C26H14ClF8N5O2 — CID 177201930

About N-[6-(2-chloro-5-fluorobenzoyl)-7-cyano-2-imino-1-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[6-(2-chloro-5-fluorobenzoyl)-7-cyano-2-imino-1-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 177201930) has the molecular formula C26H14ClF8N5O2 and a molecular weight of 615.87 g/mol. Its IUPAC name is N-[6-(2-chloro-5-fluorobenzoyl)-7-cyano-2-imino-1-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[6-(2-chloro-5-fluorobenzoyl)-7-cyano-2-imino-1-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 177201930
• Molecular Formula: C26H14ClF8N5O2
• Molecular Weight: 615.87 g/mol
• Exact Mass: 615.07
• IUPAC Name: N-[6-(2-chloro-5-fluorobenzoyl)-7-cyano-2-imino-1-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: [H]/N=c1\n(C)c2c(C#N)c(C(=O)c3cc(F)ccc3Cl)c(NC(=O)c3cc(F)cc(C(F)(F)F)c3)cc2n1CC(F)(F)F
• InChI: InChI=1S/C26H14ClF8N5O2/c1-39-21-16(9-36)20(22(41)15-7-13(28)2-3-17(15)27)18(8-19(21)40(24(39)37)10-25(30,31)32)38-23(42)11-4-12(26(33,34)35)6-14(29)5-11/h2-8,37H,10H2,1H3,(H,38,42)/b37-24+
• InChIKey: KHDGUMWDHQNCGM-HWLOXFRGSA-N
• XLogP: 6.33
• TPSA: 103.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.87
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-chloro-5-fluorobenzoyl)-7-cyano-2-imino-1-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[6-(2-chloro-5-fluorobenzoyl)-7-cyano-2-imino-1-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 177201930) is N-[6-(2-chloro-5-fluorobenzoyl)-7-cyano-2-imino-1-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[6-(2-chloro-5-fluorobenzoyl)-7-cyano-2-imino-1-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[6-(2-chloro-5-fluorobenzoyl)-7-cyano-2-imino-1-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide is [H]/N=c1\n(C)c2c(C#N)c(C(=O)c3cc(F)ccc3Cl)c(NC(=O)c3cc(F)cc(C(F)(F)F)c3)cc2n1CC(F)(F)F.

What is the InChIKey of N-[6-(2-chloro-5-fluorobenzoyl)-7-cyano-2-imino-1-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The InChIKey is KHDGUMWDHQNCGM-HWLOXFRGSA-N. The full InChI is InChI=1S/C26H14ClF8N5O2/c1-39-21-16(9-36)20(22(41)15-7-13(28)2-3-17(15)27)18(8-19(21)40(24(39)37)10-25(30,31)32)38-23(42)11-4-12(26(33,34)35)6-14(29)5-11/h2-8,37H,10H2,1H3,(H,38,42)/b37-24+.

What are the key properties of N-[6-(2-chloro-5-fluorobenzoyl)-7-cyano-2-imino-1-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

N-[6-(2-chloro-5-fluorobenzoyl)-7-cyano-2-imino-1-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 615.87 g/mol, XLogP of 6.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(2-chloro-5-fluorobenzoyl)-7-cyano-2-imino-1-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 177201930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).