[(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate

C32H22ClF3N2O5 — CID 98419618

About [(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate

[(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 98419618) has the molecular formula C32H22ClF3N2O5 and a molecular weight of 606.98 g/mol. Its IUPAC name is [(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

• Compound Name: [(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
• PubChem CID: 98419618
• Molecular Formula: C32H22ClF3N2O5
• Molecular Weight: 606.98 g/mol
• Exact Mass: 606.12
• IUPAC Name: [(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
• SMILES: Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)O[C@H](C(=O)Nc4cc(C(F)(F)F)ccc4Cl)c4ccccc4)cc3C2=O)c1
• InChI: InChI=1S/C32H22ClF3N2O5/c1-17-8-9-18(2)26(14-17)38-29(40)22-12-10-20(15-23(22)30(38)41)31(42)43-27(19-6-4-3-5-7-19)28(39)37-25-16-21(32(34,35)36)11-13-24(25)33/h3-16,27H,1-2H3,(H,37,39)/t27-/m0/s1
• InChIKey: UWRWCWSFLKGFPU-MHZLTWQESA-N
• XLogP: 7.31
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.98
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?

The IUPAC name of [(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 98419618) is [(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate.

What is the SMILES notation for [(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?

The canonical SMILES for [(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate is Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)O[C@H](C(=O)Nc4cc(C(F)(F)F)ccc4Cl)c4ccccc4)cc3C2=O)c1.

What is the InChIKey of [(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?

The InChIKey is UWRWCWSFLKGFPU-MHZLTWQESA-N. The full InChI is InChI=1S/C32H22ClF3N2O5/c1-17-8-9-18(2)26(14-17)38-29(40)22-12-10-20(15-23(22)30(38)41)31(42)43-27(19-6-4-3-5-7-19)28(39)37-25-16-21(32(34,35)36)11-13-24(25)33/h3-16,27H,1-2H3,(H,37,39)/t27-/m0/s1.

What are the key properties of [(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?

[(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 606.98 g/mol, XLogP of 7.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 98419618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).