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

C25H16ClF5N6O2 — CID 166822147

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

N-[3-(2-chloro-5-fluorophenyl)-6-[(1-methyl-1,2,4-triazol-3-yl)amino]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 166822147) has the molecular formula C25H16ClF5N6O2 and a molecular weight of 562.89 g/mol. Its IUPAC name is N-[3-(2-chloro-5-fluorophenyl)-6-[(1-methyl-1,2,4-triazol-3-yl)amino]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-(2-chloro-5-fluorophenyl)-6-[(1-methyl-1,2,4-triazol-3-yl)amino]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 166822147
• Molecular Formula: C25H16ClF5N6O2
• Molecular Weight: 562.89 g/mol
• Exact Mass: 562.09
• IUPAC Name: N-[3-(2-chloro-5-fluorophenyl)-6-[(1-methyl-1,2,4-triazol-3-yl)amino]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: Cn1cnc(Nc2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c2)C(=O)NC3c2cc(F)ccc2Cl)n1
• InChI: InChI=1S/C25H16ClF5N6O2/c1-37-10-32-24(36-37)33-15-8-17-20(21(35-23(17)39)16-7-13(27)2-3-18(16)26)19(9-15)34-22(38)11-4-12(25(29,30)31)6-14(28)5-11/h2-10,21H,1H3,(H,33,36)(H,34,38)(H,35,39)
• InChIKey: WGFMVYHJIWMKBD-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 100.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.89
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-6-[(1-methyl-1,2,4-triazol-3-yl)amino]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 166822147) is N-[3-(2-chloro-5-fluorophenyl)-6-[(1-methyl-1,2,4-triazol-3-yl)amino]-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-[(1-methyl-1,2,4-triazol-3-yl)amino]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-(2-chloro-5-fluorophenyl)-6-[(1-methyl-1,2,4-triazol-3-yl)amino]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is Cn1cnc(Nc2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c2)C(=O)NC3c2cc(F)ccc2Cl)n1.

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

The InChIKey is WGFMVYHJIWMKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClF5N6O2/c1-37-10-32-24(36-37)33-15-8-17-20(21(35-23(17)39)16-7-13(27)2-3-18(16)26)19(9-15)34-22(38)11-4-12(25(29,30)31)6-14(28)5-11/h2-10,21H,1H3,(H,33,36)(H,34,38)(H,35,39).

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

N-[3-(2-chloro-5-fluorophenyl)-6-[(1-methyl-1,2,4-triazol-3-yl)amino]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 562.89 g/mol, XLogP of 5.59, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-chloro-5-fluorophenyl)-6-[(1-methyl-1,2,4-triazol-3-yl)amino]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 166822147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).