5-cyano-2-ethyl-1-[2-(trifluoromethoxy)-4-(3,3,3-trifluoropropyl)phenyl]imidazole-4-carboxylic acid

C17H13F6N3O3 — CID 146286637

IUPAC5-cyano-2-ethyl-1-[2-(trifluoromethoxy)-4-(3,3,3-trifluoropropyl)phenyl]imidazole-4-carboxylic acid
SMILESCCc1nc(C(=O)O)c(C#N)n1-c1ccc(CCC(F)(F)F)cc1OC(F)(F)F
InChIInChI=1S/C17H13F6N3O3/c1-2-13-25-14(15(27)28)11(8-24)26(13)10-4-3-9(5-6-16(18,19)20)7-12(10)29-17(21,22)23/h3-4,7H,2,5-6H2,1H3,(H,27,28)
InChIKeyXLDOJNAFCFNIEW-UHFFFAOYSA-N
MW421.30 g/mol
LogP4.40
Rot. Bonds6

About 5-cyano-2-ethyl-1-[2-(trifluoromethoxy)-4-(3,3,3-trifluoropropyl)phenyl]imidazole-4-carboxylic acid

5-cyano-2-ethyl-1-[2-(trifluoromethoxy)-4-(3,3,3-trifluoropropyl)phenyl]imidazole-4-carboxylic acid (PubChem CID 146286637) has the molecular formula C17H13F6N3O3 and a molecular weight of 421.30 g/mol. Its IUPAC name is 5-cyano-2-ethyl-1-[2-(trifluoromethoxy)-4-(3,3,3-trifluoropropyl)phenyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-cyano-2-ethyl-1-[2-(trifluoromethoxy)-4-(3,3,3-trifluoropropyl)phenyl]imidazole-4-carboxylic acid
PubChem CID146286637
Molecular FormulaC17H13F6N3O3
Molecular Weight421.30 g/mol
Exact Mass421.09
IUPAC Name5-cyano-2-ethyl-1-[2-(trifluoromethoxy)-4-(3,3,3-trifluoropropyl)phenyl]imidazole-4-carboxylic acid
SMILESCCc1nc(C(=O)O)c(C#N)n1-c1ccc(CCC(F)(F)F)cc1OC(F)(F)F
InChIInChI=1S/C17H13F6N3O3/c1-2-13-25-14(15(27)28)11(8-24)26(13)10-4-3-9(5-6-16(18,19)20)7-12(10)29-17(21,22)23/h3-4,7H,2,5-6H2,1H3,(H,27,28)
InChIKeyXLDOJNAFCFNIEW-UHFFFAOYSA-N
XLogP4.40
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.30
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-cyano-2-ethyl-1-[2-(trifluoromethoxy)-4-(3,3,3-trifluoropropyl)phenyl]imidazole-4-carboxylic acid with MolForge

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Related Compounds

carbon dioxide;2,5-diethyl-3-[3-methoxy-5-(3,3,3-trifluoropropyl)-2-pyridinyl]imidazole-4-carbonitrile
CID 158972716
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
2,5-diethyl-3-[2-(trideuteriomethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]imidazole-4-carbonitrile
CID 153296360
4-cyano-3-methyl-2,5-bis(trifluoromethoxy)benzoic acid
CID 158321792
1-[4-ethyl-2-(trifluoromethoxy)phenyl]ethanone
CID 170909582
ethyl 6-amino-3-cyano-5-(trifluoromethoxy)pyridine-2-carboxylate
CID 133096435
ethyl 2-cyano-5-(hydroxymethyl)-3-(trifluoromethoxy)benzoate
CID 134642214
ethyl 2-cyano-6-ethyl-3-(trifluoromethoxy)benzoate
CID 134614915
ethyl 3-[4-chloro-3-(trifluoromethoxy)phenyl]propanoate
CID 134632674
ethyl 2-[4-(aminomethyl)-2-cyano-6-(trifluoromethoxy)phenyl]acetate
CID 134652064
ethyl 2-[3-cyano-4-fluoro-5-(trifluoromethoxy)phenyl]acetate
CID 134653977
2-[5-(chloromethyl)-2-cyano-3-(trifluoromethoxy)phenyl]acetic acid
CID 134629917

Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-ethyl-1-[2-(trifluoromethoxy)-4-(3,3,3-trifluoropropyl)phenyl]imidazole-4-carboxylic acid?
The IUPAC name of 5-cyano-2-ethyl-1-[2-(trifluoromethoxy)-4-(3,3,3-trifluoropropyl)phenyl]imidazole-4-carboxylic acid (CID 146286637) is 5-cyano-2-ethyl-1-[2-(trifluoromethoxy)-4-(3,3,3-trifluoropropyl)phenyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 5-cyano-2-ethyl-1-[2-(trifluoromethoxy)-4-(3,3,3-trifluoropropyl)phenyl]imidazole-4-carboxylic acid?
The canonical SMILES for 5-cyano-2-ethyl-1-[2-(trifluoromethoxy)-4-(3,3,3-trifluoropropyl)phenyl]imidazole-4-carboxylic acid is CCc1nc(C(=O)O)c(C#N)n1-c1ccc(CCC(F)(F)F)cc1OC(F)(F)F.
What is the InChIKey of 5-cyano-2-ethyl-1-[2-(trifluoromethoxy)-4-(3,3,3-trifluoropropyl)phenyl]imidazole-4-carboxylic acid?
The InChIKey is XLDOJNAFCFNIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F6N3O3/c1-2-13-25-14(15(27)28)11(8-24)26(13)10-4-3-9(5-6-16(18,19)20)7-12(10)29-17(21,22)23/h3-4,7H,2,5-6H2,1H3,(H,27,28).
What are the key properties of 5-cyano-2-ethyl-1-[2-(trifluoromethoxy)-4-(3,3,3-trifluoropropyl)phenyl]imidazole-4-carboxylic acid?
5-cyano-2-ethyl-1-[2-(trifluoromethoxy)-4-(3,3,3-trifluoropropyl)phenyl]imidazole-4-carboxylic acid has a molecular weight of 421.30 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-ethyl-1-[2-(trifluoromethoxy)-4-(3,3,3-trifluoropropyl)phenyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 146286637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).