4-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]butyl]triazol-1-yl]-N-hydroxybutanamide

C23H26F3N7O4 — CID 56961940

About 4-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]butyl]triazol-1-yl]-N-hydroxybutanamide

4-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]butyl]triazol-1-yl]-N-hydroxybutanamide (PubChem CID 56961940) has the molecular formula C23H26F3N7O4 and a molecular weight of 521.50 g/mol. Its IUPAC name is 4-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]butyl]triazol-1-yl]-N-hydroxybutanamide.

Molecular Properties

• Compound Name: 4-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]butyl]triazol-1-yl]-N-hydroxybutanamide
• PubChem CID: 56961940
• Molecular Formula: C23H26F3N7O4
• Molecular Weight: 521.50 g/mol
• Exact Mass: 521.20
• IUPAC Name: 4-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]butyl]triazol-1-yl]-N-hydroxybutanamide
• SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCCCc1cn(CCCC(=O)NO)nn1
• InChI: InChI=1S/C23H26F3N7O4/c1-22(2)20(35)33(17-9-8-15(13-27)18(12-17)23(24,25)26)21(36)32(22)11-4-3-6-16-14-31(30-28-16)10-5-7-19(34)29-37/h8-9,12,14,37H,3-7,10-11H2,1-2H3,(H,29,34)
• InChIKey: VSQYNPFJSKCIBC-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 144.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.50
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]butyl]triazol-1-yl]-N-hydroxybutanamide?

The IUPAC name of 4-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]butyl]triazol-1-yl]-N-hydroxybutanamide (CID 56961940) is 4-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]butyl]triazol-1-yl]-N-hydroxybutanamide.

What is the SMILES notation for 4-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]butyl]triazol-1-yl]-N-hydroxybutanamide?

The canonical SMILES for 4-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]butyl]triazol-1-yl]-N-hydroxybutanamide is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCCCc1cn(CCCC(=O)NO)nn1.

What is the InChIKey of 4-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]butyl]triazol-1-yl]-N-hydroxybutanamide?

The InChIKey is VSQYNPFJSKCIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N7O4/c1-22(2)20(35)33(17-9-8-15(13-27)18(12-17)23(24,25)26)21(36)32(22)11-4-3-6-16-14-31(30-28-16)10-5-7-19(34)29-37/h8-9,12,14,37H,3-7,10-11H2,1-2H3,(H,29,34).

What are the key properties of 4-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]butyl]triazol-1-yl]-N-hydroxybutanamide?

4-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]butyl]triazol-1-yl]-N-hydroxybutanamide has a molecular weight of 521.50 g/mol, XLogP of 3.02, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]butyl]triazol-1-yl]-N-hydroxybutanamide is sourced from PubChem (CID 56961940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).