2-[[4-[4-(4-chlorophenyl)-4-(hydroxymethyl)-3-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]benzonitrile

C26H19ClF3N3O3 — CID 141258377

About 2-[[4-[4-(4-chlorophenyl)-4-(hydroxymethyl)-3-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]benzonitrile

2-[[4-[4-(4-chlorophenyl)-4-(hydroxymethyl)-3-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]benzonitrile (PubChem CID 141258377) has the molecular formula C26H19ClF3N3O3 and a molecular weight of 513.90 g/mol. Its IUPAC name is 2-[[4-[4-(4-chlorophenyl)-4-(hydroxymethyl)-3-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[4-[4-(4-chlorophenyl)-4-(hydroxymethyl)-3-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]benzonitrile
• PubChem CID: 141258377
• Molecular Formula: C26H19ClF3N3O3
• Molecular Weight: 513.90 g/mol
• Exact Mass: 513.11
• IUPAC Name: 2-[[4-[4-(4-chlorophenyl)-4-(hydroxymethyl)-3-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]benzonitrile
• SMILES: CN1C(=O)N(c2ccc(Cc3ccccc3C#N)c(C(F)(F)F)c2)C(=O)C1(CO)c1ccc(Cl)cc1
• InChI: InChI=1S/C26H19ClF3N3O3/c1-32-24(36)33(23(35)25(32,15-34)19-7-9-20(27)10-8-19)21-11-6-17(22(13-21)26(28,29)30)12-16-4-2-3-5-18(16)14-31/h2-11,13,34H,12,15H2,1H3
• InChIKey: SSSQPGDPCRNJTH-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.90
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
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 2-[[4-[4-(4-chlorophenyl)-4-(hydroxymethyl)-3-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]benzonitrile?

The IUPAC name of 2-[[4-[4-(4-chlorophenyl)-4-(hydroxymethyl)-3-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]benzonitrile (CID 141258377) is 2-[[4-[4-(4-chlorophenyl)-4-(hydroxymethyl)-3-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]benzonitrile.

What is the SMILES notation for 2-[[4-[4-(4-chlorophenyl)-4-(hydroxymethyl)-3-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]benzonitrile?

The canonical SMILES for 2-[[4-[4-(4-chlorophenyl)-4-(hydroxymethyl)-3-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]benzonitrile is CN1C(=O)N(c2ccc(Cc3ccccc3C#N)c(C(F)(F)F)c2)C(=O)C1(CO)c1ccc(Cl)cc1.

What is the InChIKey of 2-[[4-[4-(4-chlorophenyl)-4-(hydroxymethyl)-3-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]benzonitrile?

The InChIKey is SSSQPGDPCRNJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF3N3O3/c1-32-24(36)33(23(35)25(32,15-34)19-7-9-20(27)10-8-19)21-11-6-17(22(13-21)26(28,29)30)12-16-4-2-3-5-18(16)14-31/h2-11,13,34H,12,15H2,1H3.

What are the key properties of 2-[[4-[4-(4-chlorophenyl)-4-(hydroxymethyl)-3-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]benzonitrile?

2-[[4-[4-(4-chlorophenyl)-4-(hydroxymethyl)-3-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]benzonitrile has a molecular weight of 513.90 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-(4-chlorophenyl)-4-(hydroxymethyl)-3-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]benzonitrile is sourced from PubChem (CID 141258377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).