4-[4,4-dimethyl-2,5-dioxo-3-[(4-pyridin-3-ylphenyl)methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C25H19F3N4O2 — CID 118182315

About 4-[4,4-dimethyl-2,5-dioxo-3-[(4-pyridin-3-ylphenyl)methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[4,4-dimethyl-2,5-dioxo-3-[(4-pyridin-3-ylphenyl)methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 118182315) has the molecular formula C25H19F3N4O2 and a molecular weight of 464.45 g/mol. Its IUPAC name is 4-[4,4-dimethyl-2,5-dioxo-3-[(4-pyridin-3-ylphenyl)methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[4,4-dimethyl-2,5-dioxo-3-[(4-pyridin-3-ylphenyl)methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 118182315
• Molecular Formula: C25H19F3N4O2
• Molecular Weight: 464.45 g/mol
• Exact Mass: 464.15
• IUPAC Name: 4-[4,4-dimethyl-2,5-dioxo-3-[(4-pyridin-3-ylphenyl)methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1Cc1ccc(-c2cccnc2)cc1
• InChI: InChI=1S/C25H19F3N4O2/c1-24(2)22(33)32(20-10-9-18(13-29)21(12-20)25(26,27)28)23(34)31(24)15-16-5-7-17(8-6-16)19-4-3-11-30-14-19/h3-12,14H,15H2,1-2H3
• InChIKey: AQRMRSGWRIVBQP-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 77.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.45
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4,4-dimethyl-2,5-dioxo-3-[(4-pyridin-3-ylphenyl)methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[4,4-dimethyl-2,5-dioxo-3-[(4-pyridin-3-ylphenyl)methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 118182315) is 4-[4,4-dimethyl-2,5-dioxo-3-[(4-pyridin-3-ylphenyl)methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[4,4-dimethyl-2,5-dioxo-3-[(4-pyridin-3-ylphenyl)methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[4,4-dimethyl-2,5-dioxo-3-[(4-pyridin-3-ylphenyl)methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1Cc1ccc(-c2cccnc2)cc1.

What is the InChIKey of 4-[4,4-dimethyl-2,5-dioxo-3-[(4-pyridin-3-ylphenyl)methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is AQRMRSGWRIVBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N4O2/c1-24(2)22(33)32(20-10-9-18(13-29)21(12-20)25(26,27)28)23(34)31(24)15-16-5-7-17(8-6-16)19-4-3-11-30-14-19/h3-12,14H,15H2,1-2H3.

What are the key properties of 4-[4,4-dimethyl-2,5-dioxo-3-[(4-pyridin-3-ylphenyl)methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

4-[4,4-dimethyl-2,5-dioxo-3-[(4-pyridin-3-ylphenyl)methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 464.45 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4,4-dimethyl-2,5-dioxo-3-[(4-pyridin-3-ylphenyl)methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 118182315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).