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

C20H15F4N3O4S2 — CID 162587618

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

4-[(4R)-4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-3-methylsulfonyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 162587618) has the molecular formula C20H15F4N3O4S2 and a molecular weight of 501.48 g/mol. Its IUPAC name is 4-[(4R)-4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-3-methylsulfonyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[(4R)-4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-3-methylsulfonyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 162587618
• Molecular Formula: C20H15F4N3O4S2
• Molecular Weight: 501.48 g/mol
• Exact Mass: 501.04
• IUPAC Name: 4-[(4R)-4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-3-methylsulfonyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: C[C@]1(CSc2ccc(F)cc2)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1S(C)(=O)=O
• InChI: InChI=1S/C20H15F4N3O4S2/c1-19(11-32-15-7-4-13(21)5-8-15)17(28)26(18(29)27(19)33(2,30)31)14-6-3-12(10-25)16(9-14)20(22,23)24/h3-9H,11H2,1-2H3/t19-/m0/s1
• InChIKey: PKWJEGPLCZVUIE-IBGZPJMESA-N
• XLogP: 4.00
• TPSA: 98.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.48
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-3-methylsulfonyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[(4R)-4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-3-methylsulfonyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 162587618) is 4-[(4R)-4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-3-methylsulfonyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

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

The canonical SMILES for 4-[(4R)-4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-3-methylsulfonyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is C[C@]1(CSc2ccc(F)cc2)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1S(C)(=O)=O.

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

The InChIKey is PKWJEGPLCZVUIE-IBGZPJMESA-N. The full InChI is InChI=1S/C20H15F4N3O4S2/c1-19(11-32-15-7-4-13(21)5-8-15)17(28)26(18(29)27(19)33(2,30)31)14-6-3-12(10-25)16(9-14)20(22,23)24/h3-9H,11H2,1-2H3/t19-/m0/s1.

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

4-[(4R)-4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-3-methylsulfonyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 501.48 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4R)-4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-3-methylsulfonyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 162587618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).