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

C33H29F3N8O7S — CID 164617194

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

4-[3-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]triazol-1-yl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 164617194) has the molecular formula C33H29F3N8O7S and a molecular weight of 738.70 g/mol. Its IUPAC name is 4-[3-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]triazol-1-yl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]triazol-1-yl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 164617194
• Molecular Formula: C33H29F3N8O7S
• Molecular Weight: 738.70 g/mol
• Exact Mass: 738.18
• IUPAC Name: 4-[3-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]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(COCCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1
• InChI: InChI=1S/C33H29F3N8O7S/c1-32(2)30(49)43(20-8-7-18(14-37)22(13-20)33(34,35)36)31(52)42(32)17-41-15-19(39-40-41)16-50-11-4-12-51-24-6-3-5-21-26(24)29(48)44(28(21)47)23-9-10-25(45)38-27(23)46/h3,5-8,13,15,23H,4,9-12,16-17H2,1-2H3,(H,38,45,46)
• InChIKey: XXLWINFGFHQXDS-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 180.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.70
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of 4-[3-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]triazol-1-yl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 164617194) is 4-[3-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]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-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]triazol-1-yl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[3-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]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(COCCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1.

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

The InChIKey is XXLWINFGFHQXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F3N8O7S/c1-32(2)30(49)43(20-8-7-18(14-37)22(13-20)33(34,35)36)31(52)42(32)17-41-15-19(39-40-41)16-50-11-4-12-51-24-6-3-5-21-26(24)29(48)44(28(21)47)23-9-10-25(45)38-27(23)46/h3,5-8,13,15,23H,4,9-12,16-17H2,1-2H3,(H,38,45,46).

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

4-[3-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]triazol-1-yl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 738.70 g/mol, XLogP of 2.93, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]triazol-1-yl]methyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 164617194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).