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

C37H37F3N8O8 — CID 164619603

IUPAC4-[3-[5-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]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(COCCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1
InChIInChI=1S/C37H37F3N8O8/c1-36(2)34(53)47(24-11-10-22(19-41)26(18-24)37(38,39)40)35(54)46(36)15-5-3-4-14-45-20-23(43-44-45)21-55-16-7-17-56-28-9-6-8-25-30(28)33(52)48(32(25)51)27-12-13-29(49)42-31(27)50/h6,8-11,18,20,27H,3-5,7,12-17,21H2,1-2H3,(H,42,49,50)
InChIKeyLVJILPHYKDCDBK-UHFFFAOYSA-N
MW778.74 g/mol
LogP3.97
Rot. Bonds15

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

4-[3-[5-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]triazol-1-yl]pentyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 164619603) has the molecular formula C37H37F3N8O8 and a molecular weight of 778.74 g/mol. Its IUPAC name is 4-[3-[5-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]triazol-1-yl]pentyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3-[5-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]triazol-1-yl]pentyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID164619603
Molecular FormulaC37H37F3N8O8
Molecular Weight778.74 g/mol
Exact Mass778.27
IUPAC Name4-[3-[5-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]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(COCCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1
InChIInChI=1S/C37H37F3N8O8/c1-36(2)34(53)47(24-11-10-22(19-41)26(18-24)37(38,39)40)35(54)46(36)15-5-3-4-14-45-20-23(43-44-45)21-55-16-7-17-56-28-9-6-8-25-30(28)33(52)48(32(25)51)27-12-13-29(49)42-31(27)50/h6,8-11,18,20,27H,3-5,7,12-17,21H2,1-2H3,(H,42,49,50)
InChIKeyLVJILPHYKDCDBK-UHFFFAOYSA-N
XLogP3.97
TPSA197.13 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.74
LogP ≤ 53.97
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-[5-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]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-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]triazol-1-yl]pentyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3-[5-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]triazol-1-yl]pentyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 164619603) is 4-[3-[5-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]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-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]triazol-1-yl]pentyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3-[5-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]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(COCCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1.
What is the InChIKey of 4-[3-[5-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]triazol-1-yl]pentyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is LVJILPHYKDCDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F3N8O8/c1-36(2)34(53)47(24-11-10-22(19-41)26(18-24)37(38,39)40)35(54)46(36)15-5-3-4-14-45-20-23(43-44-45)21-55-16-7-17-56-28-9-6-8-25-30(28)33(52)48(32(25)51)27-12-13-29(49)42-31(27)50/h6,8-11,18,20,27H,3-5,7,12-17,21H2,1-2H3,(H,42,49,50).
What are the key properties of 4-[3-[5-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]triazol-1-yl]pentyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[3-[5-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]triazol-1-yl]pentyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 778.74 g/mol, XLogP of 3.97, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]triazol-1-yl]pentyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 164619603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).