N-[3-(2-chloro-5-fluorophenyl)-7-methyl-1,6-dioxo-2,3-dihydropyrrolo[3,4-f]isoquinolin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C26H15ClF5N3O3 — CID 170750035

About N-[3-(2-chloro-5-fluorophenyl)-7-methyl-1,6-dioxo-2,3-dihydropyrrolo[3,4-f]isoquinolin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[3-(2-chloro-5-fluorophenyl)-7-methyl-1,6-dioxo-2,3-dihydropyrrolo[3,4-f]isoquinolin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 170750035) has the molecular formula C26H15ClF5N3O3 and a molecular weight of 547.87 g/mol. Its IUPAC name is N-[3-(2-chloro-5-fluorophenyl)-7-methyl-1,6-dioxo-2,3-dihydropyrrolo[3,4-f]isoquinolin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-(2-chloro-5-fluorophenyl)-7-methyl-1,6-dioxo-2,3-dihydropyrrolo[3,4-f]isoquinolin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 170750035
• Molecular Formula: C26H15ClF5N3O3
• Molecular Weight: 547.87 g/mol
• Exact Mass: 547.07
• IUPAC Name: N-[3-(2-chloro-5-fluorophenyl)-7-methyl-1,6-dioxo-2,3-dihydropyrrolo[3,4-f]isoquinolin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: Cn1ccc2c3c(c(NC(=O)c4cc(F)cc(C(F)(F)F)c4)cc2c1=O)C(c1cc(F)ccc1Cl)NC3=O
• InChI: InChI=1S/C26H15ClF5N3O3/c1-35-5-4-15-16(25(35)38)10-19(33-23(36)11-6-12(26(30,31)32)8-14(29)7-11)21-20(15)24(37)34-22(21)17-9-13(28)2-3-18(17)27/h2-10,22H,1H3,(H,33,36)(H,34,37)
• InChIKey: UVJXHIYPHSCRFD-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 80.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.87
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-7-methyl-1,6-dioxo-2,3-dihydropyrrolo[3,4-f]isoquinolin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-7-methyl-1,6-dioxo-2,3-dihydropyrrolo[3,4-f]isoquinolin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 170750035) is N-[3-(2-chloro-5-fluorophenyl)-7-methyl-1,6-dioxo-2,3-dihydropyrrolo[3,4-f]isoquinolin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-(2-chloro-5-fluorophenyl)-7-methyl-1,6-dioxo-2,3-dihydropyrrolo[3,4-f]isoquinolin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-(2-chloro-5-fluorophenyl)-7-methyl-1,6-dioxo-2,3-dihydropyrrolo[3,4-f]isoquinolin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is Cn1ccc2c3c(c(NC(=O)c4cc(F)cc(C(F)(F)F)c4)cc2c1=O)C(c1cc(F)ccc1Cl)NC3=O.

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

The InChIKey is UVJXHIYPHSCRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15ClF5N3O3/c1-35-5-4-15-16(25(35)38)10-19(33-23(36)11-6-12(26(30,31)32)8-14(29)7-11)21-20(15)24(37)34-22(21)17-9-13(28)2-3-18(17)27/h2-10,22H,1H3,(H,33,36)(H,34,37).

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

N-[3-(2-chloro-5-fluorophenyl)-7-methyl-1,6-dioxo-2,3-dihydropyrrolo[3,4-f]isoquinolin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 547.87 g/mol, XLogP of 5.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-chloro-5-fluorophenyl)-7-methyl-1,6-dioxo-2,3-dihydropyrrolo[3,4-f]isoquinolin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 170750035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).