[2-oxo-2-(4-phenylphenyl)ethyl] 4-[2,5-dioxo-3-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]sulfanyl]pyrrolidin-1-yl]benzoate

C35H23F3N4O5S — CID 22786800

About [2-oxo-2-(4-phenylphenyl)ethyl] 4-[2,5-dioxo-3-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]sulfanyl]pyrrolidin-1-yl]benzoate

[2-oxo-2-(4-phenylphenyl)ethyl] 4-[2,5-dioxo-3-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]sulfanyl]pyrrolidin-1-yl]benzoate (PubChem CID 22786800) has the molecular formula C35H23F3N4O5S and a molecular weight of 668.65 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylphenyl)ethyl] 4-[2,5-dioxo-3-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]sulfanyl]pyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: [2-oxo-2-(4-phenylphenyl)ethyl] 4-[2,5-dioxo-3-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]sulfanyl]pyrrolidin-1-yl]benzoate
• PubChem CID: 22786800
• Molecular Formula: C35H23F3N4O5S
• Molecular Weight: 668.65 g/mol
• Exact Mass: 668.13
• IUPAC Name: [2-oxo-2-(4-phenylphenyl)ethyl] 4-[2,5-dioxo-3-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]sulfanyl]pyrrolidin-1-yl]benzoate
• SMILES: O=C(COC(=O)c1ccc(N2C(=O)CC(Sc3nncc(-c4ccc(C(F)(F)F)cc4)n3)C2=O)cc1)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C35H23F3N4O5S/c36-35(37,38)26-14-10-23(11-15-26)28-19-39-41-34(40-28)48-30-18-31(44)42(32(30)45)27-16-12-25(13-17-27)33(46)47-20-29(43)24-8-6-22(7-9-24)21-4-2-1-3-5-21/h1-17,19,30H,18,20H2
• InChIKey: LMKZGWAHOHWACV-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 119.42 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.65
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylphenyl)ethyl] 4-[2,5-dioxo-3-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]sulfanyl]pyrrolidin-1-yl]benzoate?

The IUPAC name of [2-oxo-2-(4-phenylphenyl)ethyl] 4-[2,5-dioxo-3-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]sulfanyl]pyrrolidin-1-yl]benzoate (CID 22786800) is [2-oxo-2-(4-phenylphenyl)ethyl] 4-[2,5-dioxo-3-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]sulfanyl]pyrrolidin-1-yl]benzoate.

What is the SMILES notation for [2-oxo-2-(4-phenylphenyl)ethyl] 4-[2,5-dioxo-3-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]sulfanyl]pyrrolidin-1-yl]benzoate?

The canonical SMILES for [2-oxo-2-(4-phenylphenyl)ethyl] 4-[2,5-dioxo-3-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]sulfanyl]pyrrolidin-1-yl]benzoate is O=C(COC(=O)c1ccc(N2C(=O)CC(Sc3nncc(-c4ccc(C(F)(F)F)cc4)n3)C2=O)cc1)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of [2-oxo-2-(4-phenylphenyl)ethyl] 4-[2,5-dioxo-3-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]sulfanyl]pyrrolidin-1-yl]benzoate?

The InChIKey is LMKZGWAHOHWACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H23F3N4O5S/c36-35(37,38)26-14-10-23(11-15-26)28-19-39-41-34(40-28)48-30-18-31(44)42(32(30)45)27-16-12-25(13-17-27)33(46)47-20-29(43)24-8-6-22(7-9-24)21-4-2-1-3-5-21/h1-17,19,30H,18,20H2.

What are the key properties of [2-oxo-2-(4-phenylphenyl)ethyl] 4-[2,5-dioxo-3-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]sulfanyl]pyrrolidin-1-yl]benzoate?

[2-oxo-2-(4-phenylphenyl)ethyl] 4-[2,5-dioxo-3-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]sulfanyl]pyrrolidin-1-yl]benzoate has a molecular weight of 668.65 g/mol, XLogP of 6.69, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-(4-phenylphenyl)ethyl] 4-[2,5-dioxo-3-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]sulfanyl]pyrrolidin-1-yl]benzoate is sourced from PubChem (CID 22786800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).