4-[(4R)-3-(methoxymethyl)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C20H16F3N3O3 — CID 173055273

IUPAC4-[(4R)-3-(methoxymethyl)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCOCN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)[C@@]1(C)c1ccccc1
InChIInChI=1S/C20H16F3N3O3/c1-19(14-6-4-3-5-7-14)17(27)26(18(28)25(19)12-29-2)15-9-8-13(11-24)16(10-15)20(21,22)23/h3-10H,12H2,1-2H3/t19-/m1/s1
InChIKeyPORYFFPJQXXVQQ-LJQANCHMSA-N
MW403.36 g/mol
LogP3.86
Rot. Bonds4

About 4-[(4R)-3-(methoxymethyl)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[(4R)-3-(methoxymethyl)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 173055273) has the molecular formula C20H16F3N3O3 and a molecular weight of 403.36 g/mol. Its IUPAC name is 4-[(4R)-3-(methoxymethyl)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(4R)-3-(methoxymethyl)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID173055273
Molecular FormulaC20H16F3N3O3
Molecular Weight403.36 g/mol
Exact Mass403.11
IUPAC Name4-[(4R)-3-(methoxymethyl)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCOCN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)[C@@]1(C)c1ccccc1
InChIInChI=1S/C20H16F3N3O3/c1-19(14-6-4-3-5-7-14)17(27)26(18(28)25(19)12-29-2)15-9-8-13(11-24)16(10-15)20(21,22)23/h3-10H,12H2,1-2H3/t19-/m1/s1
InChIKeyPORYFFPJQXXVQQ-LJQANCHMSA-N
XLogP3.86
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methyl-3-methylsulfonyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 91244002
methyl 3-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5-(4-hydroxyphenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]propanoate
CID 59448749
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-[1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(hydroxymethyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]phenyl] prop-1-en-2-yl carbonate
CID 89092990
4-[(5R)-5-methyl-2,4-dioxo-5-phenylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 173120537
4-[3-[(2-chlorophenyl)methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 58360660
4-[4,4-dimethyl-2,5-dioxo-3-(4-phenylmethoxybutyl)imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 22116909
4-(3,3,4,4-tetramethyl-2,5-dioxopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 18409445
4-[4-(4-hydroxyphenyl)-4-methyl-3-methylsulfanyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 87317776
ethyl 2-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]acetate
CID 22116931
4-[4-(4-hydroxyphenyl)-4-methyl-5-oxo-3-prop-2-ynyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 59448808

Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-3-(methoxymethyl)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(4R)-3-(methoxymethyl)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 173055273) is 4-[(4R)-3-(methoxymethyl)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(4R)-3-(methoxymethyl)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(4R)-3-(methoxymethyl)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is COCN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)[C@@]1(C)c1ccccc1.
What is the InChIKey of 4-[(4R)-3-(methoxymethyl)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is PORYFFPJQXXVQQ-LJQANCHMSA-N. The full InChI is InChI=1S/C20H16F3N3O3/c1-19(14-6-4-3-5-7-14)17(27)26(18(28)25(19)12-29-2)15-9-8-13(11-24)16(10-15)20(21,22)23/h3-10H,12H2,1-2H3/t19-/m1/s1.
What are the key properties of 4-[(4R)-3-(methoxymethyl)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[(4R)-3-(methoxymethyl)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 403.36 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R)-3-(methoxymethyl)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 173055273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).