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

C26H20F3N3O3 — CID 58360663

IUPAC4-[4,4-dimethyl-2,5-dioxo-3-[(2-phenoxyphenyl)methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1Cc1ccccc1Oc1ccccc1
InChIInChI=1S/C26H20F3N3O3/c1-25(2)23(33)32(19-13-12-17(15-30)21(14-19)26(27,28)29)24(34)31(25)16-18-8-6-7-11-22(18)35-20-9-4-3-5-10-20/h3-14H,16H2,1-2H3
InChIKeyNTDKNLTWJVZSDO-UHFFFAOYSA-N
MW479.46 g/mol
LogP6.12
Rot. Bonds5

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

4-[4,4-dimethyl-2,5-dioxo-3-[(2-phenoxyphenyl)methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 58360663) has the molecular formula C26H20F3N3O3 and a molecular weight of 479.46 g/mol. Its IUPAC name is 4-[4,4-dimethyl-2,5-dioxo-3-[(2-phenoxyphenyl)methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4,4-dimethyl-2,5-dioxo-3-[(2-phenoxyphenyl)methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID58360663
Molecular FormulaC26H20F3N3O3
Molecular Weight479.46 g/mol
Exact Mass479.15
IUPAC Name4-[4,4-dimethyl-2,5-dioxo-3-[(2-phenoxyphenyl)methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1Cc1ccccc1Oc1ccccc1
InChIInChI=1S/C26H20F3N3O3/c1-25(2)23(33)32(19-13-12-17(15-30)21(14-19)26(27,28)29)24(34)31(25)16-18-8-6-7-11-22(18)35-20-9-4-3-5-10-20/h3-14H,16H2,1-2H3
InChIKeyNTDKNLTWJVZSDO-UHFFFAOYSA-N
XLogP6.12
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.46
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4,4-dimethyl-2,5-dioxo-3-[[2-(trifluoromethyl)phenyl]methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 58360653
4-[3-[(2-chlorophenyl)methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 58360660
4-[3-[[2-[(2-methoxypyrimidin-5-yl)amino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 68676969
5,5-dimethyl-1-[(2-phenoxyphenyl)methyl]-3-[2-(trifluoromethyl)-4-pyridinyl]imidazolidine-2,4-dione;hydrochloride
CID 159553709
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
5,5-dimethyl-1-[(2-phenoxyphenyl)methyl]-3-pyridin-3-ylimidazolidine-2,4-dione
CID 58158873
4-[4,4-dimethyl-2,5-dioxo-3-(4-phenylmethoxybutyl)imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 22116909
4-[4,4-dimethyl-2,5-dioxo-3-[(4-pyridin-3-ylphenyl)methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 118182315
4-[(4R)-3-(methoxymethyl)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 173055273
ethyl 2-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]acetate
CID 22116931
4-[4,4-dimethyl-2,5-dioxo-3-[[2-(4-piperidin-1-ylsulfonylanilino)phenyl]methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 91043632

Frequently Asked Questions

What is the IUPAC name of 4-[4,4-dimethyl-2,5-dioxo-3-[(2-phenoxyphenyl)methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4,4-dimethyl-2,5-dioxo-3-[(2-phenoxyphenyl)methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 58360663) is 4-[4,4-dimethyl-2,5-dioxo-3-[(2-phenoxyphenyl)methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4,4-dimethyl-2,5-dioxo-3-[(2-phenoxyphenyl)methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4,4-dimethyl-2,5-dioxo-3-[(2-phenoxyphenyl)methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1Cc1ccccc1Oc1ccccc1.
What is the InChIKey of 4-[4,4-dimethyl-2,5-dioxo-3-[(2-phenoxyphenyl)methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is NTDKNLTWJVZSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N3O3/c1-25(2)23(33)32(19-13-12-17(15-30)21(14-19)26(27,28)29)24(34)31(25)16-18-8-6-7-11-22(18)35-20-9-4-3-5-10-20/h3-14H,16H2,1-2H3.
What are the key properties of 4-[4,4-dimethyl-2,5-dioxo-3-[(2-phenoxyphenyl)methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[4,4-dimethyl-2,5-dioxo-3-[(2-phenoxyphenyl)methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 479.46 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4-dimethyl-2,5-dioxo-3-[(2-phenoxyphenyl)methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 58360663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).