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

C20H16F3N3O3 — CID 59448793

IUPAC4-[4-(4-hydroxyphenyl)-3,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-3-methyl-2-(trifluoromethyl)benzonitrile
SMILESCc1c(N2C(=O)N(C)C(C)(c3ccc(O)cc3)C2=O)ccc(C#N)c1C(F)(F)F
InChIInChI=1S/C20H16F3N3O3/c1-11-15(9-4-12(10-24)16(11)20(21,22)23)26-17(28)19(2,25(3)18(26)29)13-5-7-14(27)8-6-13/h4-9,27H,1-3H3
InChIKeyCPLRYMDYZRBOAA-UHFFFAOYSA-N
MW403.36 g/mol
LogP3.90
Rot. Bonds2

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

4-[4-(4-hydroxyphenyl)-3,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-3-methyl-2-(trifluoromethyl)benzonitrile (PubChem CID 59448793) has the molecular formula C20H16F3N3O3 and a molecular weight of 403.36 g/mol. Its IUPAC name is 4-[4-(4-hydroxyphenyl)-3,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-3-methyl-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-(4-hydroxyphenyl)-3,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-3-methyl-2-(trifluoromethyl)benzonitrile
PubChem CID59448793
Molecular FormulaC20H16F3N3O3
Molecular Weight403.36 g/mol
Exact Mass403.11
IUPAC Name4-[4-(4-hydroxyphenyl)-3,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-3-methyl-2-(trifluoromethyl)benzonitrile
SMILESCc1c(N2C(=O)N(C)C(C)(c3ccc(O)cc3)C2=O)ccc(C#N)c1C(F)(F)F
InChIInChI=1S/C20H16F3N3O3/c1-11-15(9-4-12(10-24)16(11)20(21,22)23)26-17(28)19(2,25(3)18(26)29)13-5-7-14(27)8-6-13/h4-9,27H,1-3H3
InChIKeyCPLRYMDYZRBOAA-UHFFFAOYSA-N
XLogP3.90
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-hydroxyphenyl)-3,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-3-methyl-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-(4-hydroxyphenyl)-3,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-3-methyl-2-(trifluoromethyl)benzonitrile (CID 59448793) is 4-[4-(4-hydroxyphenyl)-3,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-3-methyl-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-(4-hydroxyphenyl)-3,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-3-methyl-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-(4-hydroxyphenyl)-3,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-3-methyl-2-(trifluoromethyl)benzonitrile is Cc1c(N2C(=O)N(C)C(C)(c3ccc(O)cc3)C2=O)ccc(C#N)c1C(F)(F)F.
What is the InChIKey of 4-[4-(4-hydroxyphenyl)-3,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-3-methyl-2-(trifluoromethyl)benzonitrile?
The InChIKey is CPLRYMDYZRBOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O3/c1-11-15(9-4-12(10-24)16(11)20(21,22)23)26-17(28)19(2,25(3)18(26)29)13-5-7-14(27)8-6-13/h4-9,27H,1-3H3.
What are the key properties of 4-[4-(4-hydroxyphenyl)-3,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-3-methyl-2-(trifluoromethyl)benzonitrile?
4-[4-(4-hydroxyphenyl)-3,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-3-methyl-2-(trifluoromethyl)benzonitrile has a molecular weight of 403.36 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-hydroxyphenyl)-3,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-3-methyl-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 59448793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).