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

C21H15F6N3O2 — CID 58360653

IUPAC4-[4,4-dimethyl-2,5-dioxo-3-[[2-(trifluoromethyl)phenyl]methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C21H15F6N3O2/c1-19(2)17(31)30(14-8-7-12(10-28)16(9-14)21(25,26)27)18(32)29(19)11-13-5-3-4-6-15(13)20(22,23)24/h3-9H,11H2,1-2H3
InChIKeyDRSWYUVTBDIWGI-UHFFFAOYSA-N
MW455.36 g/mol
LogP5.34
Rot. Bonds3

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

4-[4,4-dimethyl-2,5-dioxo-3-[[2-(trifluoromethyl)phenyl]methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 58360653) has the molecular formula C21H15F6N3O2 and a molecular weight of 455.36 g/mol. Its IUPAC name is 4-[4,4-dimethyl-2,5-dioxo-3-[[2-(trifluoromethyl)phenyl]methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4,4-dimethyl-2,5-dioxo-3-[[2-(trifluoromethyl)phenyl]methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID58360653
Molecular FormulaC21H15F6N3O2
Molecular Weight455.36 g/mol
Exact Mass455.11
IUPAC Name4-[4,4-dimethyl-2,5-dioxo-3-[[2-(trifluoromethyl)phenyl]methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C21H15F6N3O2/c1-19(2)17(31)30(14-8-7-12(10-28)16(9-14)21(25,26)27)18(32)29(19)11-13-5-3-4-6-15(13)20(22,23)24/h3-9H,11H2,1-2H3
InChIKeyDRSWYUVTBDIWGI-UHFFFAOYSA-N
XLogP5.34
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.36
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[(2-chlorophenyl)methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 58360660
4-[4,4-dimethyl-2,5-dioxo-3-[(2-phenoxyphenyl)methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 58360663
3-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzoic acid
CID 68678763
4-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]anilino]benzene-1,3-dicarboxylic acid
CID 68677224
4-[3-[[2-[(2-methoxypyrimidin-5-yl)amino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 68676969
4-[4,4-dimethyl-2,5-dioxo-3-[(4-pyridin-3-ylphenyl)methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 118182315
4-[4,4-dimethyl-2,5-dioxo-3-[[2-(4-piperidin-1-ylsulfonylanilino)phenyl]methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 91043632
4-(3,3,4,4-tetramethyl-2,5-dioxopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 18409445
ethyl 2-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]acetate
CID 22116931
4-[4,4-dimethyl-3-[[2-[4-morpholin-4-ylsulfonyl-3-(trifluoromethyl)anilino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 91051904
4-[4,4-dimethyl-2,5-dioxo-3-(4-phenylmethoxybutyl)imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 22116909
sodium;4-[2-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-5-(trifluoromethyl)anilino]benzoic acid;hydride
CID 173102515

Frequently Asked Questions

What is the IUPAC name of 4-[4,4-dimethyl-2,5-dioxo-3-[[2-(trifluoromethyl)phenyl]methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4,4-dimethyl-2,5-dioxo-3-[[2-(trifluoromethyl)phenyl]methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 58360653) is 4-[4,4-dimethyl-2,5-dioxo-3-[[2-(trifluoromethyl)phenyl]methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4,4-dimethyl-2,5-dioxo-3-[[2-(trifluoromethyl)phenyl]methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4,4-dimethyl-2,5-dioxo-3-[[2-(trifluoromethyl)phenyl]methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1Cc1ccccc1C(F)(F)F.
What is the InChIKey of 4-[4,4-dimethyl-2,5-dioxo-3-[[2-(trifluoromethyl)phenyl]methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is DRSWYUVTBDIWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F6N3O2/c1-19(2)17(31)30(14-8-7-12(10-28)16(9-14)21(25,26)27)18(32)29(19)11-13-5-3-4-6-15(13)20(22,23)24/h3-9H,11H2,1-2H3.
What are the key properties of 4-[4,4-dimethyl-2,5-dioxo-3-[[2-(trifluoromethyl)phenyl]methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[4,4-dimethyl-2,5-dioxo-3-[[2-(trifluoromethyl)phenyl]methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 455.36 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4-dimethyl-2,5-dioxo-3-[[2-(trifluoromethyl)phenyl]methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 58360653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).