N-[6-(2-chloro-5-fluorobenzoyl)-7-cyano-1-methyl-3-(oxetan-3-yl)-2-oxobenzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C27H16ClF5N4O4 — CID 177201025

About N-[6-(2-chloro-5-fluorobenzoyl)-7-cyano-1-methyl-3-(oxetan-3-yl)-2-oxobenzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[6-(2-chloro-5-fluorobenzoyl)-7-cyano-1-methyl-3-(oxetan-3-yl)-2-oxobenzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 177201025) has the molecular formula C27H16ClF5N4O4 and a molecular weight of 590.89 g/mol. Its IUPAC name is N-[6-(2-chloro-5-fluorobenzoyl)-7-cyano-1-methyl-3-(oxetan-3-yl)-2-oxobenzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[6-(2-chloro-5-fluorobenzoyl)-7-cyano-1-methyl-3-(oxetan-3-yl)-2-oxobenzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 177201025
• Molecular Formula: C27H16ClF5N4O4
• Molecular Weight: 590.89 g/mol
• Exact Mass: 590.08
• IUPAC Name: N-[6-(2-chloro-5-fluorobenzoyl)-7-cyano-1-methyl-3-(oxetan-3-yl)-2-oxobenzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: Cn1c(=O)n(C2COC2)c2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c(C(=O)c3cc(F)ccc3Cl)c(C#N)c21
• InChI: InChI=1S/C27H16ClF5N4O4/c1-36-23-18(9-34)22(24(38)17-7-14(29)2-3-19(17)28)20(8-21(23)37(26(36)40)16-10-41-11-16)35-25(39)12-4-13(27(31,32)33)6-15(30)5-12/h2-8,16H,10-11H2,1H3,(H,35,39)
• InChIKey: KVECVPQFOVPIRK-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 106.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.89
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[6-(2-chloro-5-fluorobenzoyl)-7-cyano-1-methyl-3-(oxetan-3-yl)-2-oxobenzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 177201025) is N-[6-(2-chloro-5-fluorobenzoyl)-7-cyano-1-methyl-3-(oxetan-3-yl)-2-oxobenzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[6-(2-chloro-5-fluorobenzoyl)-7-cyano-1-methyl-3-(oxetan-3-yl)-2-oxobenzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide is Cn1c(=O)n(C2COC2)c2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c(C(=O)c3cc(F)ccc3Cl)c(C#N)c21.

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

The InChIKey is KVECVPQFOVPIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16ClF5N4O4/c1-36-23-18(9-34)22(24(38)17-7-14(29)2-3-19(17)28)20(8-21(23)37(26(36)40)16-10-41-11-16)35-25(39)12-4-13(27(31,32)33)6-15(30)5-12/h2-8,16H,10-11H2,1H3,(H,35,39).

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

N-[6-(2-chloro-5-fluorobenzoyl)-7-cyano-1-methyl-3-(oxetan-3-yl)-2-oxobenzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 590.89 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(2-chloro-5-fluorobenzoyl)-7-cyano-1-methyl-3-(oxetan-3-yl)-2-oxobenzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 177201025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).