N-[7-dimethylphosphoryl-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C25H21F4N2O3P — CID 176619698

About N-[7-dimethylphosphoryl-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[7-dimethylphosphoryl-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 176619698) has the molecular formula C25H21F4N2O3P and a molecular weight of 504.42 g/mol. Its IUPAC name is N-[7-dimethylphosphoryl-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[7-dimethylphosphoryl-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 176619698
• Molecular Formula: C25H21F4N2O3P
• Molecular Weight: 504.42 g/mol
• Exact Mass: 504.12
• IUPAC Name: N-[7-dimethylphosphoryl-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: Cc1ccccc1C1NC(=O)c2c(P(C)(C)=O)ccc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c21
• InChI: InChI=1S/C25H21F4N2O3P/c1-13-6-4-5-7-17(13)22-20-18(8-9-19(35(2,3)34)21(20)24(33)31-22)30-23(32)14-10-15(25(27,28)29)12-16(26)11-14/h4-12,22H,1-3H3,(H,30,32)(H,31,33)
• InChIKey: HYKVFRCIHLZUOU-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 75.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.42
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[7-dimethylphosphoryl-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[7-dimethylphosphoryl-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 176619698) is N-[7-dimethylphosphoryl-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[7-dimethylphosphoryl-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[7-dimethylphosphoryl-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is Cc1ccccc1C1NC(=O)c2c(P(C)(C)=O)ccc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c21.

What is the InChIKey of N-[7-dimethylphosphoryl-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The InChIKey is HYKVFRCIHLZUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N2O3P/c1-13-6-4-5-7-17(13)22-20-18(8-9-19(35(2,3)34)21(20)24(33)31-22)30-23(32)14-10-15(25(27,28)29)12-16(26)11-14/h4-12,22H,1-3H3,(H,30,32)(H,31,33).

What are the key properties of N-[7-dimethylphosphoryl-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

N-[7-dimethylphosphoryl-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 504.42 g/mol, XLogP of 5.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-dimethylphosphoryl-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 176619698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).