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

C33H21F4N3O6S — CID 21172677

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

[2-(4-fluorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 21172677) has the molecular formula C33H21F4N3O6S and a molecular weight of 663.61 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: [2-(4-fluorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 21172677
• Molecular Formula: C33H21F4N3O6S
• Molecular Weight: 663.61 g/mol
• Exact Mass: 663.11
• IUPAC Name: [2-(4-fluorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SC3CC(=O)N(c4ccc(C(=O)OCC(=O)c5ccc(F)cc5)cc4)C3=O)n2)cc1
• InChI: InChI=1S/C33H21F4N3O6S/c1-45-23-12-6-18(7-13-23)26-14-25(33(35,36)37)24(16-38)30(39-26)47-28-15-29(42)40(31(28)43)22-10-4-20(5-11-22)32(44)46-17-27(41)19-2-8-21(34)9-3-19/h2-14,28H,15,17H2,1H3
• InChIKey: UNNXYIVBWNUOHH-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 126.66 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.61
LogP ≤ 5	6.25
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-(4-fluorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 21172677) is [2-(4-fluorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(4-methoxyphenyl)-4-(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-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SC3CC(=O)N(c4ccc(C(=O)OCC(=O)c5ccc(F)cc5)cc4)C3=O)n2)cc1.

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

The InChIKey is UNNXYIVBWNUOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21F4N3O6S/c1-45-23-12-6-18(7-13-23)26-14-25(33(35,36)37)24(16-38)30(39-26)47-28-15-29(42)40(31(28)43)22-10-4-20(5-11-22)32(44)46-17-27(41)19-2-8-21(34)9-3-19/h2-14,28H,15,17H2,1H3.

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

[2-(4-fluorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 663.61 g/mol, XLogP of 6.25, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-fluorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21172677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).