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

C35H33F3N8O8 — CID 164616810

IUPAC4-[3-[3-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]triazol-1-yl]propyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCCn1cc(COCCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1
InChIInChI=1S/C35H33F3N8O8/c1-34(2)32(51)45(22-9-8-20(17-39)24(16-22)35(36,37)38)33(52)44(34)13-4-12-43-18-21(41-42-43)19-53-14-5-15-54-26-7-3-6-23-28(26)31(50)46(30(23)49)25-10-11-27(47)40-29(25)48/h3,6-9,16,18,25H,4-5,10-15,19H2,1-2H3,(H,40,47,48)
InChIKeyJUHXYCBNJLFZAA-UHFFFAOYSA-N
MW750.69 g/mol
LogP3.19
Rot. Bonds13

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

4-[3-[3-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]triazol-1-yl]propyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 164616810) has the molecular formula C35H33F3N8O8 and a molecular weight of 750.69 g/mol. Its IUPAC name is 4-[3-[3-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]triazol-1-yl]propyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3-[3-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]triazol-1-yl]propyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID164616810
Molecular FormulaC35H33F3N8O8
Molecular Weight750.69 g/mol
Exact Mass750.24
IUPAC Name4-[3-[3-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]triazol-1-yl]propyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCCn1cc(COCCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1
InChIInChI=1S/C35H33F3N8O8/c1-34(2)32(51)45(22-9-8-20(17-39)24(16-22)35(36,37)38)33(52)44(34)13-4-12-43-18-21(41-42-43)19-53-14-5-15-54-26-7-3-6-23-28(26)31(50)46(30(23)49)25-10-11-27(47)40-29(25)48/h3,6-9,16,18,25H,4-5,10-15,19H2,1-2H3,(H,40,47,48)
InChIKeyJUHXYCBNJLFZAA-UHFFFAOYSA-N
XLogP3.19
TPSA197.13 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.69
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[3-[3-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]triazol-1-yl]propyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]triazol-1-yl]propyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3-[3-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]triazol-1-yl]propyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 164616810) is 4-[3-[3-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]triazol-1-yl]propyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3-[3-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]triazol-1-yl]propyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3-[3-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]triazol-1-yl]propyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCCn1cc(COCCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1.
What is the InChIKey of 4-[3-[3-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]triazol-1-yl]propyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is JUHXYCBNJLFZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F3N8O8/c1-34(2)32(51)45(22-9-8-20(17-39)24(16-22)35(36,37)38)33(52)44(34)13-4-12-43-18-21(41-42-43)19-53-14-5-15-54-26-7-3-6-23-28(26)31(50)46(30(23)49)25-10-11-27(47)40-29(25)48/h3,6-9,16,18,25H,4-5,10-15,19H2,1-2H3,(H,40,47,48).
What are the key properties of 4-[3-[3-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]triazol-1-yl]propyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[3-[3-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]triazol-1-yl]propyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 750.69 g/mol, XLogP of 3.19, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]triazol-1-yl]propyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 164616810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).