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

C37H37F3N8O9 — CID 164614428

IUPAC4-[3-[4-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxymethyl]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(COCCOCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1
InChIInChI=1S/C37H37F3N8O9/c1-36(2)34(53)47(24-9-8-22(19-41)26(18-24)37(38,39)40)35(54)46(36)13-4-3-12-45-20-23(43-44-45)21-56-15-14-55-16-17-57-28-7-5-6-25-30(28)33(52)48(32(25)51)27-10-11-29(49)42-31(27)50/h5-9,18,20,27H,3-4,10-17,21H2,1-2H3,(H,42,49,50)
InChIKeyKVNKKZCEOHGSSB-UHFFFAOYSA-N
MW794.74 g/mol
LogP3.21
Rot. Bonds16

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

4-[3-[4-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]butyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 164614428) has the molecular formula C37H37F3N8O9 and a molecular weight of 794.74 g/mol. Its IUPAC name is 4-[3-[4-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxymethyl]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]butyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID164614428
Molecular FormulaC37H37F3N8O9
Molecular Weight794.74 g/mol
Exact Mass794.26
IUPAC Name4-[3-[4-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxymethyl]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(COCCOCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1
InChIInChI=1S/C37H37F3N8O9/c1-36(2)34(53)47(24-9-8-22(19-41)26(18-24)37(38,39)40)35(54)46(36)13-4-3-12-45-20-23(43-44-45)21-56-15-14-55-16-17-57-28-7-5-6-25-30(28)33(52)48(32(25)51)27-10-11-29(49)42-31(27)50/h5-9,18,20,27H,3-4,10-17,21H2,1-2H3,(H,42,49,50)
InChIKeyKVNKKZCEOHGSSB-UHFFFAOYSA-N
XLogP3.21
TPSA206.36 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.74
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxymethyl]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxymethyl]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]butyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 164614428) is 4-[3-[4-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxymethyl]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxymethyl]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxymethyl]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(COCCOCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1.
What is the InChIKey of 4-[3-[4-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]butyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is KVNKKZCEOHGSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F3N8O9/c1-36(2)34(53)47(24-9-8-22(19-41)26(18-24)37(38,39)40)35(54)46(36)13-4-3-12-45-20-23(43-44-45)21-56-15-14-55-16-17-57-28-7-5-6-25-30(28)33(52)48(32(25)51)27-10-11-29(49)42-31(27)50/h5-9,18,20,27H,3-4,10-17,21H2,1-2H3,(H,42,49,50).
What are the key properties of 4-[3-[4-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]butyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[3-[4-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]butyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 794.74 g/mol, XLogP of 3.21, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]butyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 164614428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).