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

C28H20F3N3O6S — CID 21170988

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

[2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 21170988) has the molecular formula C28H20F3N3O6S and a molecular weight of 583.54 g/mol. Its IUPAC name is [2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: [2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 21170988
• Molecular Formula: C28H20F3N3O6S
• Molecular Weight: 583.54 g/mol
• Exact Mass: 583.10
• IUPAC Name: [2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: COc1cccc(C(=O)COC(=O)c2ccc(N3C(=O)CC(Sc4nc(C)cc(C(F)(F)F)c4C#N)C3=O)cc2)c1
• InChI: InChI=1S/C28H20F3N3O6S/c1-15-10-21(28(29,30)31)20(13-32)25(33-15)41-23-12-24(36)34(26(23)37)18-8-6-16(7-9-18)27(38)40-14-22(35)17-4-3-5-19(11-17)39-2/h3-11,23H,12,14H2,1-2H3
• InChIKey: GBSXPPOKABTNNY-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 126.66 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.54
LogP ≤ 5	4.75
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-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of [2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 21170988) is [2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

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

The canonical SMILES for [2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is COc1cccc(C(=O)COC(=O)c2ccc(N3C(=O)CC(Sc4nc(C)cc(C(F)(F)F)c4C#N)C3=O)cc2)c1.

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

The InChIKey is GBSXPPOKABTNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F3N3O6S/c1-15-10-21(28(29,30)31)20(13-32)25(33-15)41-23-12-24(36)34(26(23)37)18-8-6-16(7-9-18)27(38)40-14-22(35)17-4-3-5-19(11-17)39-2/h3-11,23H,12,14H2,1-2H3.

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

[2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 583.54 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21170988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).