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

C26H20ClF5N2O4 — CID 176618904

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

N-[3-(2-chloro-5-fluorophenyl)-6-(2-hydroxy-2-methylpropoxy)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 176618904) has the molecular formula C26H20ClF5N2O4 and a molecular weight of 554.90 g/mol. Its IUPAC name is N-[3-(2-chloro-5-fluorophenyl)-6-(2-hydroxy-2-methylpropoxy)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-(2-chloro-5-fluorophenyl)-6-(2-hydroxy-2-methylpropoxy)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 176618904
• Molecular Formula: C26H20ClF5N2O4
• Molecular Weight: 554.90 g/mol
• Exact Mass: 554.10
• IUPAC Name: N-[3-(2-chloro-5-fluorophenyl)-6-(2-hydroxy-2-methylpropoxy)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: CC(C)(O)COc1cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c2c(c1)C(=O)NC2c1cc(F)ccc1Cl
• InChI: InChI=1S/C26H20ClF5N2O4/c1-25(2,37)11-38-16-9-18-21(22(34-24(18)36)17-8-14(28)3-4-19(17)27)20(10-16)33-23(35)12-5-13(26(30,31)32)7-15(29)6-12/h3-10,22,37H,11H2,1-2H3,(H,33,35)(H,34,36)
• InChIKey: TXMYTFSQAVAYAP-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 87.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.90
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-6-(2-hydroxy-2-methylpropoxy)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 176618904) is N-[3-(2-chloro-5-fluorophenyl)-6-(2-hydroxy-2-methylpropoxy)-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-hydroxy-2-methylpropoxy)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-(2-chloro-5-fluorophenyl)-6-(2-hydroxy-2-methylpropoxy)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is CC(C)(O)COc1cc(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-hydroxy-2-methylpropoxy)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The InChIKey is TXMYTFSQAVAYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF5N2O4/c1-25(2,37)11-38-16-9-18-21(22(34-24(18)36)17-8-14(28)3-4-19(17)27)20(10-16)33-23(35)12-5-13(26(30,31)32)7-15(29)6-12/h3-10,22,37H,11H2,1-2H3,(H,33,35)(H,34,36).

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

N-[3-(2-chloro-5-fluorophenyl)-6-(2-hydroxy-2-methylpropoxy)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 554.90 g/mol, XLogP of 5.87, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-chloro-5-fluorophenyl)-6-(2-hydroxy-2-methylpropoxy)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 176618904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).