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

C39H41F3N8O10 — CID 164613675

IUPAC4-[3-[4-[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]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(COCCOCCOCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1
InChIInChI=1S/C39H41F3N8O10/c1-38(2)36(55)49(26-9-8-24(21-43)28(20-26)39(40,41)42)37(56)48(38)13-4-3-12-47-22-25(45-46-47)23-59-17-16-57-14-15-58-18-19-60-30-7-5-6-27-32(30)35(54)50(34(27)53)29-10-11-31(51)44-33(29)52/h5-9,20,22,29H,3-4,10-19,23H2,1-2H3,(H,44,51,52)
InChIKeyNBCSNDJFDISCQT-UHFFFAOYSA-N
MW838.80 g/mol
LogP3.23
Rot. Bonds19

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

4-[3-[4-[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 164613675) has the molecular formula C39H41F3N8O10 and a molecular weight of 838.80 g/mol. Its IUPAC name is 4-[3-[4-[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID164613675
Molecular FormulaC39H41F3N8O10
Molecular Weight838.80 g/mol
Exact Mass838.29
IUPAC Name4-[3-[4-[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]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(COCCOCCOCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1
InChIInChI=1S/C39H41F3N8O10/c1-38(2)36(55)49(26-9-8-24(21-43)28(20-26)39(40,41)42)37(56)48(38)13-4-3-12-47-22-25(45-46-47)23-59-17-16-57-14-15-58-18-19-60-30-7-5-6-27-32(30)35(54)50(34(27)53)29-10-11-31(51)44-33(29)52/h5-9,20,22,29H,3-4,10-19,23H2,1-2H3,(H,44,51,52)
InChIKeyNBCSNDJFDISCQT-UHFFFAOYSA-N
XLogP3.23
TPSA215.59 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.80
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 164613675) is 4-[3-[4-[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]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(COCCOCCOCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1.
What is the InChIKey of 4-[3-[4-[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is NBCSNDJFDISCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41F3N8O10/c1-38(2)36(55)49(26-9-8-24(21-43)28(20-26)39(40,41)42)37(56)48(38)13-4-3-12-47-22-25(45-46-47)23-59-17-16-57-14-15-58-18-19-60-30-7-5-6-27-32(30)35(54)50(34(27)53)29-10-11-31(51)44-33(29)52/h5-9,20,22,29H,3-4,10-19,23H2,1-2H3,(H,44,51,52).
What are the key properties of 4-[3-[4-[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[3-[4-[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 838.80 g/mol, XLogP of 3.23, 19 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 164613675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).