4-[3-(2-fluoroethyl)-4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C21H16F5N3O2S — CID 139729824

About 4-[3-(2-fluoroethyl)-4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-(2-fluoroethyl)-4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 139729824) has the molecular formula C21H16F5N3O2S and a molecular weight of 469.44 g/mol. Its IUPAC name is 4-[3-(2-fluoroethyl)-4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-(2-fluoroethyl)-4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 139729824
• Molecular Formula: C21H16F5N3O2S
• Molecular Weight: 469.44 g/mol
• Exact Mass: 469.09
• IUPAC Name: 4-[3-(2-fluoroethyl)-4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: CC1(CSc2ccc(F)cc2)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCF
• InChI: InChI=1S/C21H16F5N3O2S/c1-20(12-32-16-6-3-14(23)4-7-16)18(30)29(19(31)28(20)9-8-22)15-5-2-13(11-27)17(10-15)21(24,25)26/h2-7,10H,8-9,12H2,1H3
• InChIKey: XDUXJLCMWFCXKF-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 64.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.44
LogP ≤ 5	5.01
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-[3-(2-fluoroethyl)-4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[3-(2-fluoroethyl)-4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 139729824) is 4-[3-(2-fluoroethyl)-4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[3-(2-fluoroethyl)-4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[3-(2-fluoroethyl)-4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC1(CSc2ccc(F)cc2)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCF.

What is the InChIKey of 4-[3-(2-fluoroethyl)-4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is XDUXJLCMWFCXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F5N3O2S/c1-20(12-32-16-6-3-14(23)4-7-16)18(30)29(19(31)28(20)9-8-22)15-5-2-13(11-27)17(10-15)21(24,25)26/h2-7,10H,8-9,12H2,1H3.

What are the key properties of 4-[3-(2-fluoroethyl)-4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

4-[3-(2-fluoroethyl)-4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 469.44 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(2-fluoroethyl)-4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 139729824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).