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

C28H20ClF5N4O4 — CID 177201058

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

N-[6-(2-chloro-5-fluorophenyl)-1-methyl-3-(oxetan-3-ylmethyl)-2,8-dioxo-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 177201058) has the molecular formula C28H20ClF5N4O4 and a molecular weight of 606.94 g/mol. Its IUPAC name is N-[6-(2-chloro-5-fluorophenyl)-1-methyl-3-(oxetan-3-ylmethyl)-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)-1-methyl-3-(oxetan-3-ylmethyl)-2,8-dioxo-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 177201058
• Molecular Formula: C28H20ClF5N4O4
• Molecular Weight: 606.94 g/mol
• Exact Mass: 606.11
• IUPAC Name: N-[6-(2-chloro-5-fluorophenyl)-1-methyl-3-(oxetan-3-ylmethyl)-2,8-dioxo-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: Cn1c(=O)n(CC2COC2)c2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c21)C(=O)NC3c1cc(F)ccc1Cl
• InChI: InChI=1S/C28H20ClF5N4O4/c1-37-24-20(38(27(37)41)9-12-10-42-11-12)8-19(35-25(39)13-4-14(28(32,33)34)6-16(31)5-13)21-22(24)26(40)36-23(21)17-7-15(30)2-3-18(17)29/h2-8,12,23H,9-11H2,1H3,(H,35,39)(H,36,40)
• InChIKey: RNPUIBZLRDRBST-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 94.36 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	606.94
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-chloro-5-fluorophenyl)-1-methyl-3-(oxetan-3-ylmethyl)-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)-1-methyl-3-(oxetan-3-ylmethyl)-2,8-dioxo-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 177201058) is N-[6-(2-chloro-5-fluorophenyl)-1-methyl-3-(oxetan-3-ylmethyl)-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)-1-methyl-3-(oxetan-3-ylmethyl)-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)-1-methyl-3-(oxetan-3-ylmethyl)-2,8-dioxo-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide is Cn1c(=O)n(CC2COC2)c2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c21)C(=O)NC3c1cc(F)ccc1Cl.

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

The InChIKey is RNPUIBZLRDRBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClF5N4O4/c1-37-24-20(38(27(37)41)9-12-10-42-11-12)8-19(35-25(39)13-4-14(28(32,33)34)6-16(31)5-13)21-22(24)26(40)36-23(21)17-7-15(30)2-3-18(17)29/h2-8,12,23H,9-11H2,1H3,(H,35,39)(H,36,40).

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

N-[6-(2-chloro-5-fluorophenyl)-1-methyl-3-(oxetan-3-ylmethyl)-2,8-dioxo-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 606.94 g/mol, XLogP of 5.02, 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-fluorophenyl)-1-methyl-3-(oxetan-3-ylmethyl)-2,8-dioxo-6,7-dihydropyrrolo[3,4-e]benzimidazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 177201058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).