[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate

C32H18Cl2F3N3O5S — CID 21172909

About [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate

[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 21172909) has the molecular formula C32H18Cl2F3N3O5S and a molecular weight of 684.48 g/mol. Its IUPAC name is [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 21172909
• Molecular Formula: C32H18Cl2F3N3O5S
• Molecular Weight: 684.48 g/mol
• Exact Mass: 683.03
• IUPAC Name: [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SC1CC(=O)N(c2ccc(C(=O)OCC(=O)c3ccc(Cl)c(Cl)c3)cc2)C1=O
• InChI: InChI=1S/C32H18Cl2F3N3O5S/c33-23-11-8-19(12-24(23)34)26(41)16-45-31(44)18-6-9-20(10-7-18)40-28(42)14-27(30(40)43)46-29-21(15-38)22(32(35,36)37)13-25(39-29)17-4-2-1-3-5-17/h1-13,27H,14,16H2
• InChIKey: SPKFZBWZUGLAKB-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 117.43 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.48
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 21172909) is [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

What is the SMILES notation for [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The canonical SMILES for [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SC1CC(=O)N(c2ccc(C(=O)OCC(=O)c3ccc(Cl)c(Cl)c3)cc2)C1=O.

What is the InChIKey of [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The InChIKey is SPKFZBWZUGLAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18Cl2F3N3O5S/c33-23-11-8-19(12-24(23)34)26(41)16-45-31(44)18-6-9-20(10-7-18)40-28(42)14-27(30(40)43)46-29-21(15-38)22(32(35,36)37)13-25(39-29)17-4-2-1-3-5-17/h1-13,27H,14,16H2.

What are the key properties of [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 684.48 g/mol, XLogP of 7.41, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21172909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).