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

C27H17F4N3O5S — CID 21170598

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

[2-(4-fluorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 21170598) has the molecular formula C27H17F4N3O5S and a molecular weight of 571.51 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: [2-(4-fluorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 21170598
• Molecular Formula: C27H17F4N3O5S
• Molecular Weight: 571.51 g/mol
• Exact Mass: 571.08
• IUPAC Name: [2-(4-fluorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: Cc1cc(C(F)(F)F)nc(SC2CC(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(F)cc4)cc3)C2=O)c1C#N
• InChI: InChI=1S/C27H17F4N3O5S/c1-14-10-22(27(29,30)31)33-24(19(14)12-32)40-21-11-23(36)34(25(21)37)18-8-4-16(5-9-18)26(38)39-13-20(35)15-2-6-17(28)7-3-15/h2-10,21H,11,13H2,1H3
• InChIKey: GMWHMFPDTRMAQT-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 117.43 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.51
LogP ≤ 5	4.88
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-(4-fluorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 21170598) is [2-(4-fluorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

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

The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is Cc1cc(C(F)(F)F)nc(SC2CC(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(F)cc4)cc3)C2=O)c1C#N.

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

The InChIKey is GMWHMFPDTRMAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F4N3O5S/c1-14-10-22(27(29,30)31)33-24(19(14)12-32)40-21-11-23(36)34(25(21)37)18-8-4-16(5-9-18)26(38)39-13-20(35)15-2-6-17(28)7-3-15/h2-10,21H,11,13H2,1H3.

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

[2-(4-fluorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 571.51 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-fluorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21170598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).