N-[3-(2-chloro-5-fluorophenyl)-6-[2-(methylamino)-2-oxoethyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C25H17ClF5N3O3 — CID 166821736

About N-[3-(2-chloro-5-fluorophenyl)-6-[2-(methylamino)-2-oxoethyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[3-(2-chloro-5-fluorophenyl)-6-[2-(methylamino)-2-oxoethyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 166821736) has the molecular formula C25H17ClF5N3O3 and a molecular weight of 537.87 g/mol. Its IUPAC name is N-[3-(2-chloro-5-fluorophenyl)-6-[2-(methylamino)-2-oxoethyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-(2-chloro-5-fluorophenyl)-6-[2-(methylamino)-2-oxoethyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 166821736
• Molecular Formula: C25H17ClF5N3O3
• Molecular Weight: 537.87 g/mol
• Exact Mass: 537.09
• IUPAC Name: N-[3-(2-chloro-5-fluorophenyl)-6-[2-(methylamino)-2-oxoethyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: CNC(=O)Cc1cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c2c(c1)C(=O)NC2c1cc(F)ccc1Cl
• InChI: InChI=1S/C25H17ClF5N3O3/c1-32-20(35)6-11-4-17-21(22(34-24(17)37)16-10-14(27)2-3-18(16)26)19(5-11)33-23(36)12-7-13(25(29,30)31)9-15(28)8-12/h2-5,7-10,22H,6H2,1H3,(H,32,35)(H,33,36)(H,34,37)
• InChIKey: UAXGKWJAJLFBSX-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.87
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-6-[2-(methylamino)-2-oxoethyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-6-[2-(methylamino)-2-oxoethyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 166821736) is N-[3-(2-chloro-5-fluorophenyl)-6-[2-(methylamino)-2-oxoethyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-(2-chloro-5-fluorophenyl)-6-[2-(methylamino)-2-oxoethyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-(2-chloro-5-fluorophenyl)-6-[2-(methylamino)-2-oxoethyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is CNC(=O)Cc1cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c2c(c1)C(=O)NC2c1cc(F)ccc1Cl.

What is the InChIKey of N-[3-(2-chloro-5-fluorophenyl)-6-[2-(methylamino)-2-oxoethyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The InChIKey is UAXGKWJAJLFBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF5N3O3/c1-32-20(35)6-11-4-17-21(22(34-24(17)37)16-10-14(27)2-3-18(16)26)19(5-11)33-23(36)12-7-13(25(29,30)31)9-15(28)8-12/h2-5,7-10,22H,6H2,1H3,(H,32,35)(H,33,36)(H,34,37).

What are the key properties of N-[3-(2-chloro-5-fluorophenyl)-6-[2-(methylamino)-2-oxoethyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

N-[3-(2-chloro-5-fluorophenyl)-6-[2-(methylamino)-2-oxoethyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 537.87 g/mol, XLogP of 5.01, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-chloro-5-fluorophenyl)-6-[2-(methylamino)-2-oxoethyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 166821736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).