3-[[(4R)-2,5-dioxo-4-phenyl-4-(trifluoromethyl)imidazolidin-1-yl]methyl-methylamino]benzonitrile

C19H15F3N4O2 — CID 99717806

IUPAC3-[[(4R)-2,5-dioxo-4-phenyl-4-(trifluoromethyl)imidazolidin-1-yl]methyl-methylamino]benzonitrile
SMILESCN(CN1C(=O)N[C@@](c2ccccc2)(C(F)(F)F)C1=O)c1cccc(C#N)c1
InChIInChI=1S/C19H15F3N4O2/c1-25(15-9-5-6-13(10-15)11-23)12-26-16(27)18(19(20,21)22,24-17(26)28)14-7-3-2-4-8-14/h2-10H,12H2,1H3,(H,24,28)/t18-/m1/s1
InChIKeyKHOIGBYIGLOLPZ-GOSISDBHSA-N
MW388.35 g/mol
LogP2.96
Rot. Bonds4

About 3-[[(4R)-2,5-dioxo-4-phenyl-4-(trifluoromethyl)imidazolidin-1-yl]methyl-methylamino]benzonitrile

3-[[(4R)-2,5-dioxo-4-phenyl-4-(trifluoromethyl)imidazolidin-1-yl]methyl-methylamino]benzonitrile (PubChem CID 99717806) has the molecular formula C19H15F3N4O2 and a molecular weight of 388.35 g/mol. Its IUPAC name is 3-[[(4R)-2,5-dioxo-4-phenyl-4-(trifluoromethyl)imidazolidin-1-yl]methyl-methylamino]benzonitrile.

Molecular Properties

Compound Name3-[[(4R)-2,5-dioxo-4-phenyl-4-(trifluoromethyl)imidazolidin-1-yl]methyl-methylamino]benzonitrile
PubChem CID99717806
Molecular FormulaC19H15F3N4O2
Molecular Weight388.35 g/mol
Exact Mass388.11
IUPAC Name3-[[(4R)-2,5-dioxo-4-phenyl-4-(trifluoromethyl)imidazolidin-1-yl]methyl-methylamino]benzonitrile
SMILESCN(CN1C(=O)N[C@@](c2ccccc2)(C(F)(F)F)C1=O)c1cccc(C#N)c1
InChIInChI=1S/C19H15F3N4O2/c1-25(15-9-5-6-13(10-15)11-23)12-26-16(27)18(19(20,21)22,24-17(26)28)14-7-3-2-4-8-14/h2-10H,12H2,1H3,(H,24,28)/t18-/m1/s1
InChIKeyKHOIGBYIGLOLPZ-GOSISDBHSA-N
XLogP2.96
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-methyl-N-phenylacetamide
CID 47092853
3-[[cyclopropyl-[(3-methylphenyl)methyl]amino]methyl]-5-phenyl-5-(trifluoromethyl)imidazolidine-2,4-dione
CID 56509621
3-(3-cyano-N-methylanilino)-2,2-dimethylpropanoic acid
CID 79624294
2-[4-[[2,5-dioxo-4-phenyl-4-(trifluoromethyl)imidazolidin-1-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 56509490
3-(1-benzyl-4-methyl-2,5-dioxoimidazolidin-4-yl)benzonitrile
CID 47092850
3-[(4S)-1-(2-bromoprop-2-enyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 95339475
N-(2-cyanoethyl)-2-[(4R)-4-(3-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-methylacetamide
CID 94806174
2-[(4S)-4-(3-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N,N-diethylacetamide
CID 94798161
(5R)-3-[(1-methylpyrazol-4-yl)methyl]-5-phenyl-5-(trifluoromethyl)imidazolidine-2,4-dione
CID 95307262
2-[[(4R)-4-(3-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 94799539
N-(3-cyanophenyl)-2-[(4R)-2,5-dioxo-4-phenyl-4-propylimidazolidin-1-yl]acetamide
CID 2544493
3-[methyl(4-phenylbutyl)amino]benzonitrile
CID 114333608

Frequently Asked Questions

What is the IUPAC name of 3-[[(4R)-2,5-dioxo-4-phenyl-4-(trifluoromethyl)imidazolidin-1-yl]methyl-methylamino]benzonitrile?
The IUPAC name of 3-[[(4R)-2,5-dioxo-4-phenyl-4-(trifluoromethyl)imidazolidin-1-yl]methyl-methylamino]benzonitrile (CID 99717806) is 3-[[(4R)-2,5-dioxo-4-phenyl-4-(trifluoromethyl)imidazolidin-1-yl]methyl-methylamino]benzonitrile.
What is the SMILES notation for 3-[[(4R)-2,5-dioxo-4-phenyl-4-(trifluoromethyl)imidazolidin-1-yl]methyl-methylamino]benzonitrile?
The canonical SMILES for 3-[[(4R)-2,5-dioxo-4-phenyl-4-(trifluoromethyl)imidazolidin-1-yl]methyl-methylamino]benzonitrile is CN(CN1C(=O)N[C@@](c2ccccc2)(C(F)(F)F)C1=O)c1cccc(C#N)c1.
What is the InChIKey of 3-[[(4R)-2,5-dioxo-4-phenyl-4-(trifluoromethyl)imidazolidin-1-yl]methyl-methylamino]benzonitrile?
The InChIKey is KHOIGBYIGLOLPZ-GOSISDBHSA-N. The full InChI is InChI=1S/C19H15F3N4O2/c1-25(15-9-5-6-13(10-15)11-23)12-26-16(27)18(19(20,21)22,24-17(26)28)14-7-3-2-4-8-14/h2-10H,12H2,1H3,(H,24,28)/t18-/m1/s1.
What are the key properties of 3-[[(4R)-2,5-dioxo-4-phenyl-4-(trifluoromethyl)imidazolidin-1-yl]methyl-methylamino]benzonitrile?
3-[[(4R)-2,5-dioxo-4-phenyl-4-(trifluoromethyl)imidazolidin-1-yl]methyl-methylamino]benzonitrile has a molecular weight of 388.35 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4R)-2,5-dioxo-4-phenyl-4-(trifluoromethyl)imidazolidin-1-yl]methyl-methylamino]benzonitrile is sourced from PubChem (CID 99717806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).