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

C20H16F3N3O3 — CID 143955967

IUPAC4-[4-(hydroxymethyl)-3-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCc1ccc(C2(CO)C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)N2C)cc1
InChIInChI=1S/C20H16F3N3O3/c1-12-3-6-14(7-4-12)19(11-27)17(28)26(18(29)25(19)2)15-8-5-13(10-24)16(9-15)20(21,22)23/h3-9,27H,11H2,1-2H3
InChIKeyUGAQAXLZHXIMLA-UHFFFAOYSA-N
MW403.36 g/mol
LogP3.17
Rot. Bonds3

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

4-[4-(hydroxymethyl)-3-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 143955967) has the molecular formula C20H16F3N3O3 and a molecular weight of 403.36 g/mol. Its IUPAC name is 4-[4-(hydroxymethyl)-3-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-(hydroxymethyl)-3-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID143955967
Molecular FormulaC20H16F3N3O3
Molecular Weight403.36 g/mol
Exact Mass403.11
IUPAC Name4-[4-(hydroxymethyl)-3-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCc1ccc(C2(CO)C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)N2C)cc1
InChIInChI=1S/C20H16F3N3O3/c1-12-3-6-14(7-4-12)19(11-27)17(28)26(18(29)25(19)2)15-8-5-13(10-24)16(9-15)20(21,22)23/h3-9,27H,11H2,1-2H3
InChIKeyUGAQAXLZHXIMLA-UHFFFAOYSA-N
XLogP3.17
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(hydroxymethyl)-3-methyl-2,5-dioxo-4-(4-propylphenyl)imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 176984541
4-[4-(3-cyanophenyl)-4-(hydroxymethyl)-3-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 59317171
4-[4-ethyl-4-(4-hydroxyphenyl)-3-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 59448771
(5S)-3-[4-ethynyl-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-5-(4-hydroxyphenyl)-1-methylimidazolidine-2,4-dione
CID 122519954
2-[[4-[4-(4-chlorophenyl)-4-(hydroxymethyl)-3-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]benzonitrile
CID 141258377
[(4S)-1-[4-cyano-3-(trifluoromethyl)phenyl]-3-methyl-2,5-dioxo-4-phenylimidazolidin-4-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 67134659
4-[3-methyl-2,5-dioxo-4-(phenylmethoxymethyl)-4-thiophen-2-ylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 71503606
4-(3,3,4,4-tetramethyl-2,5-dioxopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 18409445
4-[(5R)-1-methyl-2,4-dioxo-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile
CID 146065705
2-(trifluoromethyl)-4-(3,3,5-trimethyl-2-oxoindol-1-yl)benzonitrile
CID 156558710
4-[4,4-dimethyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;ethane
CID 143332713
4-[4-(4-hydroxyphenyl)-4-methyl-3-methylsulfanyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 87317776

Frequently Asked Questions

What is the IUPAC name of 4-[4-(hydroxymethyl)-3-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-(hydroxymethyl)-3-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 143955967) is 4-[4-(hydroxymethyl)-3-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-(hydroxymethyl)-3-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-(hydroxymethyl)-3-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is Cc1ccc(C2(CO)C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)N2C)cc1.
What is the InChIKey of 4-[4-(hydroxymethyl)-3-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is UGAQAXLZHXIMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O3/c1-12-3-6-14(7-4-12)19(11-27)17(28)26(18(29)25(19)2)15-8-5-13(10-24)16(9-15)20(21,22)23/h3-9,27H,11H2,1-2H3.
What are the key properties of 4-[4-(hydroxymethyl)-3-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[4-(hydroxymethyl)-3-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 403.36 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(hydroxymethyl)-3-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 143955967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).