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

C20H16F3N3O4 — CID 71451843

IUPAC4-[4-(hydroxymethyl)-4-(4-methoxyphenyl)-3-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCOc1ccc(C2(CO)C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)N2C)cc1
InChIInChI=1S/C20H16F3N3O4/c1-25-18(29)26(14-6-3-12(10-24)16(9-14)20(21,22)23)17(28)19(25,11-27)13-4-7-15(30-2)8-5-13/h3-9,27H,11H2,1-2H3
InChIKeyIRDRROXMWMWUSU-UHFFFAOYSA-N
MW419.36 g/mol
LogP2.87
Rot. Bonds4

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

4-[4-(hydroxymethyl)-4-(4-methoxyphenyl)-3-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 71451843) has the molecular formula C20H16F3N3O4 and a molecular weight of 419.36 g/mol. Its IUPAC name is 4-[4-(hydroxymethyl)-4-(4-methoxyphenyl)-3-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-(hydroxymethyl)-4-(4-methoxyphenyl)-3-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID71451843
Molecular FormulaC20H16F3N3O4
Molecular Weight419.36 g/mol
Exact Mass419.11
IUPAC Name4-[4-(hydroxymethyl)-4-(4-methoxyphenyl)-3-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCOc1ccc(C2(CO)C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)N2C)cc1
InChIInChI=1S/C20H16F3N3O4/c1-25-18(29)26(14-6-3-12(10-24)16(9-14)20(21,22)23)17(28)19(25,11-27)13-4-7-15(30-2)8-5-13/h3-9,27H,11H2,1-2H3
InChIKeyIRDRROXMWMWUSU-UHFFFAOYSA-N
XLogP2.87
TPSA93.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(hydroxymethyl)-4-(4-methoxyphenyl)-3-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-(hydroxymethyl)-4-(4-methoxyphenyl)-3-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 71451843) is 4-[4-(hydroxymethyl)-4-(4-methoxyphenyl)-3-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-(hydroxymethyl)-4-(4-methoxyphenyl)-3-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-(hydroxymethyl)-4-(4-methoxyphenyl)-3-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is COc1ccc(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)-4-(4-methoxyphenyl)-3-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is IRDRROXMWMWUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O4/c1-25-18(29)26(14-6-3-12(10-24)16(9-14)20(21,22)23)17(28)19(25,11-27)13-4-7-15(30-2)8-5-13/h3-9,27H,11H2,1-2H3.
What are the key properties of 4-[4-(hydroxymethyl)-4-(4-methoxyphenyl)-3-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[4-(hydroxymethyl)-4-(4-methoxyphenyl)-3-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 419.36 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(hydroxymethyl)-4-(4-methoxyphenyl)-3-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 71451843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).