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

C38H39F3N8O10S — CID 164623652

About 4-[3-[[4-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 164623652) has the molecular formula C38H39F3N8O10S and a molecular weight of 856.84 g/mol. Its IUPAC name is 4-[3-[[4-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 164623652
• Molecular Formula: C38H39F3N8O10S
• Molecular Weight: 856.84 g/mol
• Exact Mass: 856.25
• IUPAC Name: 4-[3-[[4-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]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(COCCOCCOCCOCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1
• InChI: InChI=1S/C38H39F3N8O10S/c1-37(2)35(54)48(25-7-6-23(19-42)27(18-25)38(39,40)41)36(60)47(37)22-46-20-24(44-45-46)21-58-15-14-56-11-10-55-12-13-57-16-17-59-29-5-3-4-26-31(29)34(53)49(33(26)52)28-8-9-30(50)43-32(28)51/h3-7,18,20,28H,8-17,21-22H2,1-2H3,(H,43,50,51)
• InChIKey: DURNXNDQRVIEGR-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 207.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.84
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 164623652) is 4-[3-[[4-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]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(COCCOCCOCCOCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1.

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

The InChIKey is DURNXNDQRVIEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39F3N8O10S/c1-37(2)35(54)48(25-7-6-23(19-42)27(18-25)38(39,40)41)36(60)47(37)22-46-20-24(44-45-46)21-58-15-14-56-11-10-55-12-13-57-16-17-59-29-5-3-4-26-31(29)34(53)49(33(26)52)28-8-9-30(50)43-32(28)51/h3-7,18,20,28H,8-17,21-22H2,1-2H3,(H,43,50,51).

What are the key properties of 4-[3-[[4-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 856.84 g/mol, XLogP of 2.58, 19 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[4-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 164623652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).