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

C36H35F3N8O8 — CID 164616363

IUPAC4-[3-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]triazol-1-yl]butyl]-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)N1CCCCn1cc(COCCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1
InChIInChI=1S/C36H35F3N8O8/c1-35(2)33(52)46(23-10-9-21(18-40)25(17-23)36(37,38)39)34(53)45(35)14-4-3-13-44-19-22(42-43-44)20-54-15-6-16-55-27-8-5-7-24-29(27)32(51)47(31(24)50)26-11-12-28(48)41-30(26)49/h5,7-10,17,19,26H,3-4,6,11-16,20H2,1-2H3,(H,41,48,49)
InChIKeyDUYIWAYWPCBANG-UHFFFAOYSA-N
MW764.72 g/mol
LogP3.58
Rot. Bonds14

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

4-[3-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]triazol-1-yl]butyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 164616363) has the molecular formula C36H35F3N8O8 and a molecular weight of 764.72 g/mol. Its IUPAC name is 4-[3-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]triazol-1-yl]butyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]triazol-1-yl]butyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID164616363
Molecular FormulaC36H35F3N8O8
Molecular Weight764.72 g/mol
Exact Mass764.25
IUPAC Name4-[3-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]triazol-1-yl]butyl]-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)N1CCCCn1cc(COCCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1
InChIInChI=1S/C36H35F3N8O8/c1-35(2)33(52)46(23-10-9-21(18-40)25(17-23)36(37,38)39)34(53)45(35)14-4-3-13-44-19-22(42-43-44)20-54-15-6-16-55-27-8-5-7-24-29(27)32(51)47(31(24)50)26-11-12-28(48)41-30(26)49/h5,7-10,17,19,26H,3-4,6,11-16,20H2,1-2H3,(H,41,48,49)
InChIKeyDUYIWAYWPCBANG-UHFFFAOYSA-N
XLogP3.58
TPSA197.13 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.72
LogP ≤ 53.58
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-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]triazol-1-yl]butyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]triazol-1-yl]butyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]triazol-1-yl]butyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 164616363) is 4-[3-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]triazol-1-yl]butyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]triazol-1-yl]butyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]triazol-1-yl]butyl]-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)N1CCCCn1cc(COCCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1.
What is the InChIKey of 4-[3-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]triazol-1-yl]butyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is DUYIWAYWPCBANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F3N8O8/c1-35(2)33(52)46(23-10-9-21(18-40)25(17-23)36(37,38)39)34(53)45(35)14-4-3-13-44-19-22(42-43-44)20-54-15-6-16-55-27-8-5-7-24-29(27)32(51)47(31(24)50)26-11-12-28(48)41-30(26)49/h5,7-10,17,19,26H,3-4,6,11-16,20H2,1-2H3,(H,41,48,49).
What are the key properties of 4-[3-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]triazol-1-yl]butyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[3-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]triazol-1-yl]butyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 764.72 g/mol, XLogP of 3.58, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]triazol-1-yl]butyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 164616363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).