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

C34H31F3N8O7 — CID 164623484

IUPAC4-[3-[4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]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(CCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1
InChIInChI=1S/C34H31F3N8O7/c1-33(2)31(50)44(21-9-8-19(17-38)23(16-21)34(35,36)37)32(51)43(33)14-4-3-13-42-18-20(40-41-42)12-15-52-25-7-5-6-22-27(25)30(49)45(29(22)48)24-10-11-26(46)39-28(24)47/h5-9,16,18,24H,3-4,10-15H2,1-2H3,(H,39,46,47)
InChIKeyRNLUIBJKMUUQBP-UHFFFAOYSA-N
MW720.67 g/mol
LogP3.22
Rot. Bonds11

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

4-[3-[4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]triazol-1-yl]butyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 164623484) has the molecular formula C34H31F3N8O7 and a molecular weight of 720.67 g/mol. Its IUPAC name is 4-[3-[4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]triazol-1-yl]butyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3-[4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]triazol-1-yl]butyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID164623484
Molecular FormulaC34H31F3N8O7
Molecular Weight720.67 g/mol
Exact Mass720.23
IUPAC Name4-[3-[4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]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(CCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1
InChIInChI=1S/C34H31F3N8O7/c1-33(2)31(50)44(21-9-8-19(17-38)23(16-21)34(35,36)37)32(51)43(33)14-4-3-13-42-18-20(40-41-42)12-15-52-25-7-5-6-22-27(25)30(49)45(29(22)48)24-10-11-26(46)39-28(24)47/h5-9,16,18,24H,3-4,10-15H2,1-2H3,(H,39,46,47)
InChIKeyRNLUIBJKMUUQBP-UHFFFAOYSA-N
XLogP3.22
TPSA187.90 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.67
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]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-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]triazol-1-yl]butyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3-[4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]triazol-1-yl]butyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 164623484) is 4-[3-[4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]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-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]triazol-1-yl]butyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3-[4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]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(CCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1.
What is the InChIKey of 4-[3-[4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]triazol-1-yl]butyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is RNLUIBJKMUUQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F3N8O7/c1-33(2)31(50)44(21-9-8-19(17-38)23(16-21)34(35,36)37)32(51)43(33)14-4-3-13-42-18-20(40-41-42)12-15-52-25-7-5-6-22-27(25)30(49)45(29(22)48)24-10-11-26(46)39-28(24)47/h5-9,16,18,24H,3-4,10-15H2,1-2H3,(H,39,46,47).
What are the key properties of 4-[3-[4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]triazol-1-yl]butyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[3-[4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]triazol-1-yl]butyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 720.67 g/mol, XLogP of 3.22, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]triazol-1-yl]butyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 164623484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).