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

C33H29F3N8O8 — CID 164612369

IUPAC4-[3-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]triazol-1-yl]methyl]-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)N1Cn1cc(COCCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1
InChIInChI=1S/C33H29F3N8O8/c1-32(2)30(49)43(20-8-7-18(14-37)22(13-20)33(34,35)36)31(50)42(32)17-41-15-19(39-40-41)16-51-11-4-12-52-24-6-3-5-21-26(24)29(48)44(28(21)47)23-9-10-25(45)38-27(23)46/h3,5-8,13,15,23H,4,9-12,16-17H2,1-2H3,(H,38,45,46)
InChIKeyDKJZGFQQUSEPES-UHFFFAOYSA-N
MW722.64 g/mol
LogP2.76
Rot. Bonds11

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

4-[3-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]triazol-1-yl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 164612369) has the molecular formula C33H29F3N8O8 and a molecular weight of 722.64 g/mol. Its IUPAC name is 4-[3-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]triazol-1-yl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]triazol-1-yl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID164612369
Molecular FormulaC33H29F3N8O8
Molecular Weight722.64 g/mol
Exact Mass722.21
IUPAC Name4-[3-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]triazol-1-yl]methyl]-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)N1Cn1cc(COCCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1
InChIInChI=1S/C33H29F3N8O8/c1-32(2)30(49)43(20-8-7-18(14-37)22(13-20)33(34,35)36)31(50)42(32)17-41-15-19(39-40-41)16-51-11-4-12-52-24-6-3-5-21-26(24)29(48)44(28(21)47)23-9-10-25(45)38-27(23)46/h3,5-8,13,15,23H,4,9-12,16-17H2,1-2H3,(H,38,45,46)
InChIKeyDKJZGFQQUSEPES-UHFFFAOYSA-N
XLogP2.76
TPSA197.13 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.64
LogP ≤ 52.76
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-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]triazol-1-yl]methyl]-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-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]triazol-1-yl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]triazol-1-yl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 164612369) is 4-[3-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]triazol-1-yl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]triazol-1-yl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]triazol-1-yl]methyl]-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)N1Cn1cc(COCCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1.
What is the InChIKey of 4-[3-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]triazol-1-yl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is DKJZGFQQUSEPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F3N8O8/c1-32(2)30(49)43(20-8-7-18(14-37)22(13-20)33(34,35)36)31(50)42(32)17-41-15-19(39-40-41)16-51-11-4-12-52-24-6-3-5-21-26(24)29(48)44(28(21)47)23-9-10-25(45)38-27(23)46/h3,5-8,13,15,23H,4,9-12,16-17H2,1-2H3,(H,38,45,46).
What are the key properties of 4-[3-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]triazol-1-yl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[3-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]triazol-1-yl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 722.64 g/mol, XLogP of 2.76, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypropoxymethyl]triazol-1-yl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 164612369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).