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

C33H22F3N3O6S — CID 21172404

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

[2-(2-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 21172404) has the molecular formula C33H22F3N3O6S and a molecular weight of 645.62 g/mol. Its IUPAC name is [2-(2-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: [2-(2-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 21172404
• Molecular Formula: C33H22F3N3O6S
• Molecular Weight: 645.62 g/mol
• Exact Mass: 645.12
• IUPAC Name: [2-(2-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: COc1ccccc1C(=O)COC(=O)c1ccc(N2C(=O)CC(Sc3nc(-c4ccccc4)cc(C(F)(F)F)c3C#N)C2=O)cc1
• InChI: InChI=1S/C33H22F3N3O6S/c1-44-27-10-6-5-9-22(27)26(40)18-45-32(43)20-11-13-21(14-12-20)39-29(41)16-28(31(39)42)46-30-23(17-37)24(33(34,35)36)15-25(38-30)19-7-3-2-4-8-19/h2-15,28H,16,18H2,1H3
• InChIKey: LAMBOZWSMDZJCP-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 126.66 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.62
LogP ≤ 5	6.11
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-(2-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of [2-(2-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 21172404) is [2-(2-methoxyphenyl)-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-(2-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The canonical SMILES for [2-(2-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is COc1ccccc1C(=O)COC(=O)c1ccc(N2C(=O)CC(Sc3nc(-c4ccccc4)cc(C(F)(F)F)c3C#N)C2=O)cc1.

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

The InChIKey is LAMBOZWSMDZJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22F3N3O6S/c1-44-27-10-6-5-9-22(27)26(40)18-45-32(43)20-11-13-21(14-12-20)39-29(41)16-28(31(39)42)46-30-23(17-37)24(33(34,35)36)15-25(38-30)19-7-3-2-4-8-19/h2-15,28H,16,18H2,1H3.

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

[2-(2-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 645.62 g/mol, XLogP of 6.11, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-methoxyphenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21172404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).