N-[6-(2-chloro-5-fluorophenyl)-3-cyclopropyl-1-(fluoromethyl)-2,8-dioxo-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C27H17ClF6N4O3 — CID 177200942

About N-[6-(2-chloro-5-fluorophenyl)-3-cyclopropyl-1-(fluoromethyl)-2,8-dioxo-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[6-(2-chloro-5-fluorophenyl)-3-cyclopropyl-1-(fluoromethyl)-2,8-dioxo-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 177200942) has the molecular formula C27H17ClF6N4O3 and a molecular weight of 594.90 g/mol. Its IUPAC name is N-[6-(2-chloro-5-fluorophenyl)-3-cyclopropyl-1-(fluoromethyl)-2,8-dioxo-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[6-(2-chloro-5-fluorophenyl)-3-cyclopropyl-1-(fluoromethyl)-2,8-dioxo-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 177200942
• Molecular Formula: C27H17ClF6N4O3
• Molecular Weight: 594.90 g/mol
• Exact Mass: 594.09
• IUPAC Name: N-[6-(2-chloro-5-fluorophenyl)-3-cyclopropyl-1-(fluoromethyl)-2,8-dioxo-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: O=C(Nc1cc2c(c3c1C(c1cc(F)ccc1Cl)NC3=O)n(CF)c(=O)n2C1CC1)c1cc(F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C27H17ClF6N4O3/c28-17-4-1-13(30)8-16(17)22-20-18(35-24(39)11-5-12(27(32,33)34)7-14(31)6-11)9-19-23(21(20)25(40)36-22)37(10-29)26(41)38(19)15-2-3-15/h1,4-9,15,22H,2-3,10H2,(H,35,39)(H,36,40)
• InChIKey: CFEHHCYAUGBLFP-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 85.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.90
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-chloro-5-fluorophenyl)-3-cyclopropyl-1-(fluoromethyl)-2,8-dioxo-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[6-(2-chloro-5-fluorophenyl)-3-cyclopropyl-1-(fluoromethyl)-2,8-dioxo-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 177200942) is N-[6-(2-chloro-5-fluorophenyl)-3-cyclopropyl-1-(fluoromethyl)-2,8-dioxo-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[6-(2-chloro-5-fluorophenyl)-3-cyclopropyl-1-(fluoromethyl)-2,8-dioxo-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[6-(2-chloro-5-fluorophenyl)-3-cyclopropyl-1-(fluoromethyl)-2,8-dioxo-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide is O=C(Nc1cc2c(c3c1C(c1cc(F)ccc1Cl)NC3=O)n(CF)c(=O)n2C1CC1)c1cc(F)cc(C(F)(F)F)c1.

What is the InChIKey of N-[6-(2-chloro-5-fluorophenyl)-3-cyclopropyl-1-(fluoromethyl)-2,8-dioxo-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The InChIKey is CFEHHCYAUGBLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17ClF6N4O3/c28-17-4-1-13(30)8-16(17)22-20-18(35-24(39)11-5-12(27(32,33)34)7-14(31)6-11)9-19-23(21(20)25(40)36-22)37(10-29)26(41)38(19)15-2-3-15/h1,4-9,15,22H,2-3,10H2,(H,35,39)(H,36,40).

What are the key properties of N-[6-(2-chloro-5-fluorophenyl)-3-cyclopropyl-1-(fluoromethyl)-2,8-dioxo-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

N-[6-(2-chloro-5-fluorophenyl)-3-cyclopropyl-1-(fluoromethyl)-2,8-dioxo-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 594.90 g/mol, XLogP of 6.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(2-chloro-5-fluorophenyl)-3-cyclopropyl-1-(fluoromethyl)-2,8-dioxo-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 177200942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).