4-[4,4-dimethyl-2,5-dioxo-3-(4-phenylmethoxybutyl)imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C24H24F3N3O3 — CID 22116909

IUPAC4-[4,4-dimethyl-2,5-dioxo-3-(4-phenylmethoxybutyl)imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCCCOCc1ccccc1
InChIInChI=1S/C24H24F3N3O3/c1-23(2)21(31)30(19-11-10-18(15-28)20(14-19)24(25,26)27)22(32)29(23)12-6-7-13-33-16-17-8-4-3-5-9-17/h3-5,8-11,14H,6-7,12-13,16H2,1-2H3
InChIKeyPQMMSTWMTZNGBP-UHFFFAOYSA-N
MW459.47 g/mol
LogP5.12
Rot. Bonds8

About 4-[4,4-dimethyl-2,5-dioxo-3-(4-phenylmethoxybutyl)imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[4,4-dimethyl-2,5-dioxo-3-(4-phenylmethoxybutyl)imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 22116909) has the molecular formula C24H24F3N3O3 and a molecular weight of 459.47 g/mol. Its IUPAC name is 4-[4,4-dimethyl-2,5-dioxo-3-(4-phenylmethoxybutyl)imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4,4-dimethyl-2,5-dioxo-3-(4-phenylmethoxybutyl)imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID22116909
Molecular FormulaC24H24F3N3O3
Molecular Weight459.47 g/mol
Exact Mass459.18
IUPAC Name4-[4,4-dimethyl-2,5-dioxo-3-(4-phenylmethoxybutyl)imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCCCOCc1ccccc1
InChIInChI=1S/C24H24F3N3O3/c1-23(2)21(31)30(19-11-10-18(15-28)20(14-19)24(25,26)27)22(32)29(23)12-6-7-13-33-16-17-8-4-3-5-9-17/h3-5,8-11,14H,6-7,12-13,16H2,1-2H3
InChIKeyPQMMSTWMTZNGBP-UHFFFAOYSA-N
XLogP5.12
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.47
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]butyl cyclopentyl carbonate
CID 15838447
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-[(2-phenoxyphenyl)methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 58360663
4-[3-[7-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]-4-oxoheptyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 147738128
ethyl 2-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]acetate
CID 22116931
4-[3-[(2-chlorophenyl)methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 58360660
4-[4,4-dimethyl-3-[3-(2-methylquinolin-6-yl)oxypropyl]-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 118182483
4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butanoic acid
CID 25132127
4-(4,4-dimethyl-3-octyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 91195000
4-[3-methyl-2,5-dioxo-4-(phenylmethoxymethyl)-4-thiophen-2-ylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 71503606
4-[(4R)-3-(methoxymethyl)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 173055273
4-[4,4-dimethyl-2,5-dioxo-3-[2-(quinolin-2-ylamino)ethyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 175136205

Frequently Asked Questions

What is the IUPAC name of 4-[4,4-dimethyl-2,5-dioxo-3-(4-phenylmethoxybutyl)imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4,4-dimethyl-2,5-dioxo-3-(4-phenylmethoxybutyl)imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 22116909) is 4-[4,4-dimethyl-2,5-dioxo-3-(4-phenylmethoxybutyl)imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4,4-dimethyl-2,5-dioxo-3-(4-phenylmethoxybutyl)imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4,4-dimethyl-2,5-dioxo-3-(4-phenylmethoxybutyl)imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCCCOCc1ccccc1.
What is the InChIKey of 4-[4,4-dimethyl-2,5-dioxo-3-(4-phenylmethoxybutyl)imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is PQMMSTWMTZNGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O3/c1-23(2)21(31)30(19-11-10-18(15-28)20(14-19)24(25,26)27)22(32)29(23)12-6-7-13-33-16-17-8-4-3-5-9-17/h3-5,8-11,14H,6-7,12-13,16H2,1-2H3.
What are the key properties of 4-[4,4-dimethyl-2,5-dioxo-3-(4-phenylmethoxybutyl)imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[4,4-dimethyl-2,5-dioxo-3-(4-phenylmethoxybutyl)imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 459.47 g/mol, XLogP of 5.12, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4-dimethyl-2,5-dioxo-3-(4-phenylmethoxybutyl)imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 22116909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).