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

C38H39F3N8O9 — CID 164613858

IUPAC4-[3-[5-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]pentyl]-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)N1CCCCCn1cc(COCCOCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1
InChIInChI=1S/C38H39F3N8O9/c1-37(2)35(54)48(25-10-9-23(20-42)27(19-25)38(39,40)41)36(55)47(37)14-5-3-4-13-46-21-24(44-45-46)22-57-16-15-56-17-18-58-29-8-6-7-26-31(29)34(53)49(33(26)52)28-11-12-30(50)43-32(28)51/h6-10,19,21,28H,3-5,11-18,22H2,1-2H3,(H,43,50,51)
InChIKeyWUBLQVPQFQWFHG-UHFFFAOYSA-N
MW808.77 g/mol
LogP3.60
Rot. Bonds17

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

4-[3-[5-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]pentyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 164613858) has the molecular formula C38H39F3N8O9 and a molecular weight of 808.77 g/mol. Its IUPAC name is 4-[3-[5-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]pentyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3-[5-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]pentyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID164613858
Molecular FormulaC38H39F3N8O9
Molecular Weight808.77 g/mol
Exact Mass808.28
IUPAC Name4-[3-[5-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]pentyl]-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)N1CCCCCn1cc(COCCOCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1
InChIInChI=1S/C38H39F3N8O9/c1-37(2)35(54)48(25-10-9-23(20-42)27(19-25)38(39,40)41)36(55)47(37)14-5-3-4-13-46-21-24(44-45-46)22-57-16-15-56-17-18-58-29-8-6-7-26-31(29)34(53)49(33(26)52)28-11-12-30(50)43-32(28)51/h6-10,19,21,28H,3-5,11-18,22H2,1-2H3,(H,43,50,51)
InChIKeyWUBLQVPQFQWFHG-UHFFFAOYSA-N
XLogP3.60
TPSA206.36 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.77
LogP ≤ 53.60
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-[5-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]pentyl]-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-[5-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]pentyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3-[5-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]pentyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 164613858) is 4-[3-[5-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]pentyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3-[5-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]pentyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3-[5-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]pentyl]-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)N1CCCCCn1cc(COCCOCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1.
What is the InChIKey of 4-[3-[5-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]pentyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is WUBLQVPQFQWFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39F3N8O9/c1-37(2)35(54)48(25-10-9-23(20-42)27(19-25)38(39,40)41)36(55)47(37)14-5-3-4-13-46-21-24(44-45-46)22-57-16-15-56-17-18-58-29-8-6-7-26-31(29)34(53)49(33(26)52)28-11-12-30(50)43-32(28)51/h6-10,19,21,28H,3-5,11-18,22H2,1-2H3,(H,43,50,51).
What are the key properties of 4-[3-[5-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]pentyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[3-[5-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]pentyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 808.77 g/mol, XLogP of 3.60, 17 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxymethyl]triazol-1-yl]pentyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 164613858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).