4-[4,4-dimethyl-3-[(2-methylsulfonylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C21H18F3N3O4S — CID 58360689

IUPAC4-[4,4-dimethyl-3-[(2-methylsulfonylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1Cc1ccccc1S(C)(=O)=O
InChIInChI=1S/C21H18F3N3O4S/c1-20(2)18(28)27(15-9-8-13(11-25)16(10-15)21(22,23)24)19(29)26(20)12-14-6-4-5-7-17(14)32(3,30)31/h4-10H,12H2,1-3H3
InChIKeyKLLILCUDJBNTPD-UHFFFAOYSA-N
MW465.45 g/mol
LogP3.73
Rot. Bonds4

About 4-[4,4-dimethyl-3-[(2-methylsulfonylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[4,4-dimethyl-3-[(2-methylsulfonylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 58360689) has the molecular formula C21H18F3N3O4S and a molecular weight of 465.45 g/mol. Its IUPAC name is 4-[4,4-dimethyl-3-[(2-methylsulfonylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4,4-dimethyl-3-[(2-methylsulfonylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID58360689
Molecular FormulaC21H18F3N3O4S
Molecular Weight465.45 g/mol
Exact Mass465.10
IUPAC Name4-[4,4-dimethyl-3-[(2-methylsulfonylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1Cc1ccccc1S(C)(=O)=O
InChIInChI=1S/C21H18F3N3O4S/c1-20(2)18(28)27(15-9-8-13(11-25)16(10-15)21(22,23)24)19(29)26(20)12-14-6-4-5-7-17(14)32(3,30)31/h4-10H,12H2,1-3H3
InChIKeyKLLILCUDJBNTPD-UHFFFAOYSA-N
XLogP3.73
TPSA98.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.45
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4,4-dimethyl-3-[(2-methylsulfonylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4,4-dimethyl-3-[(2-methylsulfonylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 58360689) is 4-[4,4-dimethyl-3-[(2-methylsulfonylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4,4-dimethyl-3-[(2-methylsulfonylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4,4-dimethyl-3-[(2-methylsulfonylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1Cc1ccccc1S(C)(=O)=O.
What is the InChIKey of 4-[4,4-dimethyl-3-[(2-methylsulfonylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is KLLILCUDJBNTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O4S/c1-20(2)18(28)27(15-9-8-13(11-25)16(10-15)21(22,23)24)19(29)26(20)12-14-6-4-5-7-17(14)32(3,30)31/h4-10H,12H2,1-3H3.
What are the key properties of 4-[4,4-dimethyl-3-[(2-methylsulfonylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[4,4-dimethyl-3-[(2-methylsulfonylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 465.45 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4-dimethyl-3-[(2-methylsulfonylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 58360689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).