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

C20H13F3N4O3 — CID 59317171

IUPAC4-[4-(3-cyanophenyl)-4-(hydroxymethyl)-3-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(CO)c1cccc(C#N)c1
InChIInChI=1S/C20H13F3N4O3/c1-26-18(30)27(15-6-5-13(10-25)16(8-15)20(21,22)23)17(29)19(26,11-28)14-4-2-3-12(7-14)9-24/h2-8,28H,11H2,1H3
InChIKeyBXIDOXHJFZHDFC-UHFFFAOYSA-N
MW414.34 g/mol
LogP2.73
Rot. Bonds3

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

4-[4-(3-cyanophenyl)-4-(hydroxymethyl)-3-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 59317171) has the molecular formula C20H13F3N4O3 and a molecular weight of 414.34 g/mol. Its IUPAC name is 4-[4-(3-cyanophenyl)-4-(hydroxymethyl)-3-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-(3-cyanophenyl)-4-(hydroxymethyl)-3-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID59317171
Molecular FormulaC20H13F3N4O3
Molecular Weight414.34 g/mol
Exact Mass414.09
IUPAC Name4-[4-(3-cyanophenyl)-4-(hydroxymethyl)-3-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(CO)c1cccc(C#N)c1
InChIInChI=1S/C20H13F3N4O3/c1-26-18(30)27(15-6-5-13(10-25)16(8-15)20(21,22)23)17(29)19(26,11-28)14-4-2-3-12(7-14)9-24/h2-8,28H,11H2,1H3
InChIKeyBXIDOXHJFZHDFC-UHFFFAOYSA-N
XLogP2.73
TPSA108.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.34
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(hydroxymethyl)-3-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 143955967
4-[4-(hydroxymethyl)-3-methyl-2,5-dioxo-4-(4-propylphenyl)imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 176984541
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-(4-methyl-3-methylsulfonyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 91244002
4-[(4R)-3-(methoxymethyl)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 173055273
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
4-[1-(2-hydroxyethyl)-2,4-dioxo-8-oxa-1,3-diazaspiro[4.5]decan-3-yl]-2-(trifluoromethyl)benzonitrile
CID 15345500

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-cyanophenyl)-4-(hydroxymethyl)-3-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-(3-cyanophenyl)-4-(hydroxymethyl)-3-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 59317171) is 4-[4-(3-cyanophenyl)-4-(hydroxymethyl)-3-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-(3-cyanophenyl)-4-(hydroxymethyl)-3-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-(3-cyanophenyl)-4-(hydroxymethyl)-3-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(CO)c1cccc(C#N)c1.
What is the InChIKey of 4-[4-(3-cyanophenyl)-4-(hydroxymethyl)-3-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is BXIDOXHJFZHDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N4O3/c1-26-18(30)27(15-6-5-13(10-25)16(8-15)20(21,22)23)17(29)19(26,11-28)14-4-2-3-12(7-14)9-24/h2-8,28H,11H2,1H3.
What are the key properties of 4-[4-(3-cyanophenyl)-4-(hydroxymethyl)-3-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[4-(3-cyanophenyl)-4-(hydroxymethyl)-3-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 414.34 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-cyanophenyl)-4-(hydroxymethyl)-3-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 59317171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).