3-tert-butyl-4-[[3-[(4R)-4-ethyl-2,5-dioxoimidazolidin-1-yl]-6-(trifluoromethyl)-1,2,4-triazin-5-yl]oxy]benzonitrile

C20H19F3N6O3 — CID 146290667

IUPAC3-tert-butyl-4-[[3-[(4R)-4-ethyl-2,5-dioxoimidazolidin-1-yl]-6-(trifluoromethyl)-1,2,4-triazin-5-yl]oxy]benzonitrile
SMILESCC[C@H]1NC(=O)N(c2nnc(C(F)(F)F)c(Oc3ccc(C#N)cc3C(C)(C)C)n2)C1=O
InChIInChI=1S/C20H19F3N6O3/c1-5-12-16(30)29(18(31)25-12)17-26-15(14(27-28-17)20(21,22)23)32-13-7-6-10(9-24)8-11(13)19(2,3)4/h6-8,12H,5H2,1-4H3,(H,25,31)/t12-/m1/s1
InChIKeyZEVILLLHXHEPTK-GFCCVEGCSA-N
MW448.41 g/mol
LogP3.69
Rot. Bonds4

About 3-tert-butyl-4-[[3-[(4R)-4-ethyl-2,5-dioxoimidazolidin-1-yl]-6-(trifluoromethyl)-1,2,4-triazin-5-yl]oxy]benzonitrile

3-tert-butyl-4-[[3-[(4R)-4-ethyl-2,5-dioxoimidazolidin-1-yl]-6-(trifluoromethyl)-1,2,4-triazin-5-yl]oxy]benzonitrile (PubChem CID 146290667) has the molecular formula C20H19F3N6O3 and a molecular weight of 448.41 g/mol. Its IUPAC name is 3-tert-butyl-4-[[3-[(4R)-4-ethyl-2,5-dioxoimidazolidin-1-yl]-6-(trifluoromethyl)-1,2,4-triazin-5-yl]oxy]benzonitrile.

Molecular Properties

Compound Name3-tert-butyl-4-[[3-[(4R)-4-ethyl-2,5-dioxoimidazolidin-1-yl]-6-(trifluoromethyl)-1,2,4-triazin-5-yl]oxy]benzonitrile
PubChem CID146290667
Molecular FormulaC20H19F3N6O3
Molecular Weight448.41 g/mol
Exact Mass448.15
IUPAC Name3-tert-butyl-4-[[3-[(4R)-4-ethyl-2,5-dioxoimidazolidin-1-yl]-6-(trifluoromethyl)-1,2,4-triazin-5-yl]oxy]benzonitrile
SMILESCC[C@H]1NC(=O)N(c2nnc(C(F)(F)F)c(Oc3ccc(C#N)cc3C(C)(C)C)n2)C1=O
InChIInChI=1S/C20H19F3N6O3/c1-5-12-16(30)29(18(31)25-12)17-26-15(14(27-28-17)20(21,22)23)32-13-7-6-10(9-24)8-11(13)19(2,3)4/h6-8,12H,5H2,1-4H3,(H,25,31)/t12-/m1/s1
InChIKeyZEVILLLHXHEPTK-GFCCVEGCSA-N
XLogP3.69
TPSA121.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.41
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-[[3-[(4R)-4-ethyl-2,5-dioxoimidazolidin-1-yl]-6-(trifluoromethyl)-1,2,4-triazin-5-yl]oxy]benzonitrile?
The IUPAC name of 3-tert-butyl-4-[[3-[(4R)-4-ethyl-2,5-dioxoimidazolidin-1-yl]-6-(trifluoromethyl)-1,2,4-triazin-5-yl]oxy]benzonitrile (CID 146290667) is 3-tert-butyl-4-[[3-[(4R)-4-ethyl-2,5-dioxoimidazolidin-1-yl]-6-(trifluoromethyl)-1,2,4-triazin-5-yl]oxy]benzonitrile.
What is the SMILES notation for 3-tert-butyl-4-[[3-[(4R)-4-ethyl-2,5-dioxoimidazolidin-1-yl]-6-(trifluoromethyl)-1,2,4-triazin-5-yl]oxy]benzonitrile?
The canonical SMILES for 3-tert-butyl-4-[[3-[(4R)-4-ethyl-2,5-dioxoimidazolidin-1-yl]-6-(trifluoromethyl)-1,2,4-triazin-5-yl]oxy]benzonitrile is CC[C@H]1NC(=O)N(c2nnc(C(F)(F)F)c(Oc3ccc(C#N)cc3C(C)(C)C)n2)C1=O.
What is the InChIKey of 3-tert-butyl-4-[[3-[(4R)-4-ethyl-2,5-dioxoimidazolidin-1-yl]-6-(trifluoromethyl)-1,2,4-triazin-5-yl]oxy]benzonitrile?
The InChIKey is ZEVILLLHXHEPTK-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H19F3N6O3/c1-5-12-16(30)29(18(31)25-12)17-26-15(14(27-28-17)20(21,22)23)32-13-7-6-10(9-24)8-11(13)19(2,3)4/h6-8,12H,5H2,1-4H3,(H,25,31)/t12-/m1/s1.
What are the key properties of 3-tert-butyl-4-[[3-[(4R)-4-ethyl-2,5-dioxoimidazolidin-1-yl]-6-(trifluoromethyl)-1,2,4-triazin-5-yl]oxy]benzonitrile?
3-tert-butyl-4-[[3-[(4R)-4-ethyl-2,5-dioxoimidazolidin-1-yl]-6-(trifluoromethyl)-1,2,4-triazin-5-yl]oxy]benzonitrile has a molecular weight of 448.41 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-[[3-[(4R)-4-ethyl-2,5-dioxoimidazolidin-1-yl]-6-(trifluoromethyl)-1,2,4-triazin-5-yl]oxy]benzonitrile is sourced from PubChem (CID 146290667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).