4-[3-[[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxymethyl]triazol-1-yl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C36H35F3N8O9S — CID 164609371

About 4-[3-[[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxymethyl]triazol-1-yl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-[[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxymethyl]triazol-1-yl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 164609371) has the molecular formula C36H35F3N8O9S and a molecular weight of 812.78 g/mol. Its IUPAC name is 4-[3-[[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxymethyl]triazol-1-yl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxymethyl]triazol-1-yl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 164609371
• Molecular Formula: C36H35F3N8O9S
• Molecular Weight: 812.78 g/mol
• Exact Mass: 812.22
• IUPAC Name: 4-[3-[[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxymethyl]triazol-1-yl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1Cn1cc(COCCOCCOCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1
• InChI: InChI=1S/C36H35F3N8O9S/c1-35(2)33(52)46(23-7-6-21(17-40)25(16-23)36(37,38)39)34(57)45(35)20-44-18-22(42-43-44)19-55-13-12-53-10-11-54-14-15-56-27-5-3-4-24-29(27)32(51)47(31(24)50)26-8-9-28(48)41-30(26)49/h3-7,16,18,26H,8-15,19-20H2,1-2H3,(H,41,48,49)
• InChIKey: CVBOVAPPVCQMQX-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 198.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.78
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxymethyl]triazol-1-yl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[3-[[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxymethyl]triazol-1-yl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 164609371) is 4-[3-[[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxymethyl]triazol-1-yl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[3-[[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxymethyl]triazol-1-yl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[3-[[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxymethyl]triazol-1-yl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1Cn1cc(COCCOCCOCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1.

What is the InChIKey of 4-[3-[[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxymethyl]triazol-1-yl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is CVBOVAPPVCQMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F3N8O9S/c1-35(2)33(52)46(23-7-6-21(17-40)25(16-23)36(37,38)39)34(57)45(35)20-44-18-22(42-43-44)19-55-13-12-53-10-11-54-14-15-56-27-5-3-4-24-29(27)32(51)47(31(24)50)26-8-9-28(48)41-30(26)49/h3-7,16,18,26H,8-15,19-20H2,1-2H3,(H,41,48,49).

What are the key properties of 4-[3-[[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxymethyl]triazol-1-yl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

4-[3-[[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxymethyl]triazol-1-yl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 812.78 g/mol, XLogP of 2.57, 16 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxymethyl]triazol-1-yl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 164609371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).