2,5-diethyl-3-[2-(trideuteriomethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]imidazole-4-carbonitrile

C20H24F3N3O — CID 153296360

IUPAC2,5-diethyl-3-[2-(trideuteriomethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]imidazole-4-carbonitrile
SMILES[2H]C([2H])([2H])Oc1cc(CC(C)(C)C(F)(F)F)ccc1-n1c(CC)nc(CC)c1C#N
InChIInChI=1S/C20H24F3N3O/c1-6-14-16(12-24)26(18(7-2)25-14)15-9-8-13(10-17(15)27-5)11-19(3,4)20(21,22)23/h8-10H,6-7,11H2,1-5H3/i5D3
InChIKeyZBIYYXIJMZANLU-VPYROQPTSA-N
MW382.44 g/mol
LogP5.01
Rot. Bonds7

About 2,5-diethyl-3-[2-(trideuteriomethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]imidazole-4-carbonitrile

2,5-diethyl-3-[2-(trideuteriomethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]imidazole-4-carbonitrile (PubChem CID 153296360) has the molecular formula C20H24F3N3O and a molecular weight of 382.44 g/mol. Its IUPAC name is 2,5-diethyl-3-[2-(trideuteriomethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]imidazole-4-carbonitrile.

Molecular Properties

Compound Name2,5-diethyl-3-[2-(trideuteriomethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]imidazole-4-carbonitrile
PubChem CID153296360
Molecular FormulaC20H24F3N3O
Molecular Weight382.44 g/mol
Exact Mass382.21
IUPAC Name2,5-diethyl-3-[2-(trideuteriomethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]imidazole-4-carbonitrile
SMILES[2H]C([2H])([2H])Oc1cc(CC(C)(C)C(F)(F)F)ccc1-n1c(CC)nc(CC)c1C#N
InChIInChI=1S/C20H24F3N3O/c1-6-14-16(12-24)26(18(7-2)25-14)15-9-8-13(10-17(15)27-5)11-19(3,4)20(21,22)23/h8-10H,6-7,11H2,1-5H3/i5D3
InChIKeyZBIYYXIJMZANLU-VPYROQPTSA-N
XLogP5.01
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.44
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,5-diethyl-3-[2-(trideuteriomethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]imidazole-4-carbonitrile?
The IUPAC name of 2,5-diethyl-3-[2-(trideuteriomethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]imidazole-4-carbonitrile (CID 153296360) is 2,5-diethyl-3-[2-(trideuteriomethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]imidazole-4-carbonitrile.
What is the SMILES notation for 2,5-diethyl-3-[2-(trideuteriomethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]imidazole-4-carbonitrile?
The canonical SMILES for 2,5-diethyl-3-[2-(trideuteriomethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]imidazole-4-carbonitrile is [2H]C([2H])([2H])Oc1cc(CC(C)(C)C(F)(F)F)ccc1-n1c(CC)nc(CC)c1C#N.
What is the InChIKey of 2,5-diethyl-3-[2-(trideuteriomethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]imidazole-4-carbonitrile?
The InChIKey is ZBIYYXIJMZANLU-VPYROQPTSA-N. The full InChI is InChI=1S/C20H24F3N3O/c1-6-14-16(12-24)26(18(7-2)25-14)15-9-8-13(10-17(15)27-5)11-19(3,4)20(21,22)23/h8-10H,6-7,11H2,1-5H3/i5D3.
What are the key properties of 2,5-diethyl-3-[2-(trideuteriomethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]imidazole-4-carbonitrile?
2,5-diethyl-3-[2-(trideuteriomethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]imidazole-4-carbonitrile has a molecular weight of 382.44 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diethyl-3-[2-(trideuteriomethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]imidazole-4-carbonitrile is sourced from PubChem (CID 153296360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).