ethyl 5-cyano-1-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-methylimidazole-4-carboxylate

C20H20F5N3O3 — CID 146286616

IUPACethyl 5-cyano-1-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-methylimidazole-4-carboxylate
SMILESCCOC(=O)c1nc(C)n(-c2ccc(CC(C)(C)C(F)(F)F)cc2OC(F)F)c1C#N
InChIInChI=1S/C20H20F5N3O3/c1-5-30-17(29)16-14(10-26)28(11(2)27-16)13-7-6-12(8-15(13)31-18(21)22)9-19(3,4)20(23,24)25/h6-8,18H,5,9H2,1-4H3
InChIKeyVNZAUGBAACMYPM-UHFFFAOYSA-N
MW445.39 g/mol
LogP4.96
Rot. Bonds7

About ethyl 5-cyano-1-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-methylimidazole-4-carboxylate

ethyl 5-cyano-1-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-methylimidazole-4-carboxylate (PubChem CID 146286616) has the molecular formula C20H20F5N3O3 and a molecular weight of 445.39 g/mol. Its IUPAC name is ethyl 5-cyano-1-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-methylimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-1-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-methylimidazole-4-carboxylate
PubChem CID146286616
Molecular FormulaC20H20F5N3O3
Molecular Weight445.39 g/mol
Exact Mass445.14
IUPAC Nameethyl 5-cyano-1-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-methylimidazole-4-carboxylate
SMILESCCOC(=O)c1nc(C)n(-c2ccc(CC(C)(C)C(F)(F)F)cc2OC(F)F)c1C#N
InChIInChI=1S/C20H20F5N3O3/c1-5-30-17(29)16-14(10-26)28(11(2)27-16)13-7-6-12(8-15(13)31-18(21)22)9-19(3,4)20(23,24)25/h6-8,18H,5,9H2,1-4H3
InChIKeyVNZAUGBAACMYPM-UHFFFAOYSA-N
XLogP4.96
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.39
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-cyano-1-[2-(difluoromethoxy)-4-(2,2-dimethylpropyl)phenyl]-N-[[(1R,2S,4S)-2-hydroxy-4-methylcyclohexyl]methyl]-2-methylimidazole-4-carboxamide
CID 161444021
carbon dioxide;2-[3-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2,5-diethylimidazol-4-yl]ethynyl-trimethylsilane
CID 157148319
1-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-ethyl-5-ethynyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide
CID 146286503
1-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2,4-diethylimidazole
CID 153296549
2,5-diethyl-3-[2-(trideuteriomethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]imidazole-4-carbonitrile
CID 153296360
ethyl 4-chloro-5-[3-(difluoromethoxy)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]-1-ethylpyrazole-3-carboxylate
CID 146285918
5-cyano-2-ethyl-1-[2-methoxy-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide
CID 165112388
1-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-methyl-N-[(4-methylcyclohexyl)methyl]imidazole-4-carboxamide
CID 153296369
2-(2,4-diethyl-5-methylimidazol-1-yl)-3-(difluoromethoxy)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)pyridine
CID 153296428
5-cyano-2-ethyl-1-[2-(trifluoromethoxy)-4-(3,3,3-trifluoropropyl)phenyl]imidazole-4-carboxylic acid
CID 146286637
5-chloro-1-[3-(difluoromethoxy)-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]-2-methyl-N-[(4-methylsulfonylcyclohexyl)methyl]imidazole-4-carboxamide
CID 146286493
ethyl 4-(aminomethyl)-2-cyano-6-(difluoromethoxy)benzoate
CID 134650203

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-1-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-methylimidazole-4-carboxylate?
The IUPAC name of ethyl 5-cyano-1-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-methylimidazole-4-carboxylate (CID 146286616) is ethyl 5-cyano-1-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-methylimidazole-4-carboxylate.
What is the SMILES notation for ethyl 5-cyano-1-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-methylimidazole-4-carboxylate?
The canonical SMILES for ethyl 5-cyano-1-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-methylimidazole-4-carboxylate is CCOC(=O)c1nc(C)n(-c2ccc(CC(C)(C)C(F)(F)F)cc2OC(F)F)c1C#N.
What is the InChIKey of ethyl 5-cyano-1-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-methylimidazole-4-carboxylate?
The InChIKey is VNZAUGBAACMYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F5N3O3/c1-5-30-17(29)16-14(10-26)28(11(2)27-16)13-7-6-12(8-15(13)31-18(21)22)9-19(3,4)20(23,24)25/h6-8,18H,5,9H2,1-4H3.
What are the key properties of ethyl 5-cyano-1-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-methylimidazole-4-carboxylate?
ethyl 5-cyano-1-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-methylimidazole-4-carboxylate has a molecular weight of 445.39 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-1-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2-methylimidazole-4-carboxylate is sourced from PubChem (CID 146286616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).