methyl 3-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5-(4-hydroxyphenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]propanoate

C22H18F3N3O5 — CID 59448749

IUPACmethyl 3-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5-(4-hydroxyphenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]propanoate
SMILESCOC(=O)CCN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)c1ccc(O)cc1
InChIInChI=1S/C22H18F3N3O5/c1-21(14-4-7-16(29)8-5-14)19(31)28(20(32)27(21)10-9-18(30)33-2)15-6-3-13(12-26)17(11-15)22(23,24)25/h3-8,11,29H,9-10H2,1-2H3
InChIKeyZLIHIOXGDJZTKS-UHFFFAOYSA-N
MW461.40 g/mol
LogP3.53
Rot. Bonds5

About methyl 3-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5-(4-hydroxyphenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]propanoate

methyl 3-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5-(4-hydroxyphenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]propanoate (PubChem CID 59448749) has the molecular formula C22H18F3N3O5 and a molecular weight of 461.40 g/mol. Its IUPAC name is methyl 3-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5-(4-hydroxyphenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5-(4-hydroxyphenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]propanoate
PubChem CID59448749
Molecular FormulaC22H18F3N3O5
Molecular Weight461.40 g/mol
Exact Mass461.12
IUPAC Namemethyl 3-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5-(4-hydroxyphenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]propanoate
SMILESCOC(=O)CCN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)c1ccc(O)cc1
InChIInChI=1S/C22H18F3N3O5/c1-21(14-4-7-16(29)8-5-14)19(31)28(20(32)27(21)10-9-18(30)33-2)15-6-3-13(12-26)17(11-15)22(23,24)25/h3-8,11,29H,9-10H2,1-2H3
InChIKeyZLIHIOXGDJZTKS-UHFFFAOYSA-N
XLogP3.53
TPSA110.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.40
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5-(4-hydroxyphenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(4-hydroxyphenyl)-4-methyl-3-methylsulfanyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 87317776
4-[(4R)-3-(methoxymethyl)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 173055273
4-[4-(4-hydroxyphenyl)-4-methyl-5-oxo-3-prop-2-ynyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 59448808
4-[3-cyclopentyl-4-(4-hydroxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 59235272
4-[4-ethyl-4-(4-hydroxyphenyl)-3-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 59448771
[4-[1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(hydroxymethyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]phenyl] prop-1-en-2-yl carbonate
CID 89092990
ethyl 2-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]acetate
CID 22116931
4-(4-cyclohexa-1,5-dien-1-yl-4-methyl-2,5-dioxo-3-propylimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 173120474
4-(4-methyl-3-methylsulfonyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 91244002
4-[4,4-dimethyl-2,5-dioxo-3-[[2-(trifluoromethyl)phenyl]methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 58360653
4-[4,4-dimethyl-2,5-dioxo-3-(4-phenylmethoxybutyl)imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 22116909
4-[3-(4-hydroxyphenyl)-4,4-dimethyl-2-methylidene-5-oxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 134374743

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5-(4-hydroxyphenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]propanoate?
The IUPAC name of methyl 3-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5-(4-hydroxyphenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]propanoate (CID 59448749) is methyl 3-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5-(4-hydroxyphenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5-(4-hydroxyphenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]propanoate?
The canonical SMILES for methyl 3-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5-(4-hydroxyphenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]propanoate is COC(=O)CCN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)c1ccc(O)cc1.
What is the InChIKey of methyl 3-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5-(4-hydroxyphenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]propanoate?
The InChIKey is ZLIHIOXGDJZTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O5/c1-21(14-4-7-16(29)8-5-14)19(31)28(20(32)27(21)10-9-18(30)33-2)15-6-3-13(12-26)17(11-15)22(23,24)25/h3-8,11,29H,9-10H2,1-2H3.
What are the key properties of methyl 3-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5-(4-hydroxyphenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]propanoate?
methyl 3-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5-(4-hydroxyphenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]propanoate has a molecular weight of 461.40 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5-(4-hydroxyphenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]propanoate is sourced from PubChem (CID 59448749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).