ethyl 1-methyl-5-(4,4,4-trifluorobutanoylamino)imidazole-4-carboxylate

C11H14F3N3O3 — CID 69076423

IUPACethyl 1-methyl-5-(4,4,4-trifluorobutanoylamino)imidazole-4-carboxylate
SMILESCCOC(=O)c1ncn(C)c1NC(=O)CCC(F)(F)F
InChIInChI=1S/C11H14F3N3O3/c1-3-20-10(19)8-9(17(2)6-15-8)16-7(18)4-5-11(12,13)14/h6H,3-5H2,1-2H3,(H,16,18)
InChIKeySBUZKYFTNFBIGF-UHFFFAOYSA-N
MW293.25 g/mol
LogP1.88
Rot. Bonds5

About ethyl 1-methyl-5-(4,4,4-trifluorobutanoylamino)imidazole-4-carboxylate

ethyl 1-methyl-5-(4,4,4-trifluorobutanoylamino)imidazole-4-carboxylate (PubChem CID 69076423) has the molecular formula C11H14F3N3O3 and a molecular weight of 293.25 g/mol. Its IUPAC name is ethyl 1-methyl-5-(4,4,4-trifluorobutanoylamino)imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-(4,4,4-trifluorobutanoylamino)imidazole-4-carboxylate
PubChem CID69076423
Molecular FormulaC11H14F3N3O3
Molecular Weight293.25 g/mol
Exact Mass293.10
IUPAC Nameethyl 1-methyl-5-(4,4,4-trifluorobutanoylamino)imidazole-4-carboxylate
SMILESCCOC(=O)c1ncn(C)c1NC(=O)CCC(F)(F)F
InChIInChI=1S/C11H14F3N3O3/c1-3-20-10(19)8-9(17(2)6-15-8)16-7(18)4-5-11(12,13)14/h6H,3-5H2,1-2H3,(H,16,18)
InChIKeySBUZKYFTNFBIGF-UHFFFAOYSA-N
XLogP1.88
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-methyl-5-(5,5,5-trifluoropentanoylamino)imidazole-4-carboxylate
CID 69076081
ethyl 1,5-dimethylimidazole-4-carboxylate
CID 13143714
N-(4-chlorophenyl)-1-methyl-5-(5,5,5-trifluoropentanoylamino)imidazole-4-carboxamide
CID 69073361
ethyl 5-amino-1-(2,2,2-trifluoroethyl)imidazole-4-carboxylate
CID 53418332
ethyl 1-phenyl-5-[(2-sulfanylacetyl)amino]imidazole-4-carboxylate
CID 88972654
ethyl 1-methyl-5-(4-methylphenyl)imidazole-4-carboxylate
CID 14735438
5-(carbamothioylamino)-1-methylimidazole-4-carboxamide
CID 14897145
ethyl 5-(aminomethyl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylate
CID 103111110
ethyl 1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazole-4-carboxylate
CID 114203731
ethyl 5-hydroxy-4-methyl-3-(trifluoromethoxy)pyridine-2-carboxylate
CID 134680335
4,4,4-trifluoro-N-(1-methylpyrazol-4-yl)butanamide
CID 155981643
ethyl 5-amino-1-[3-(cyclopropylamino)-3-oxopropyl]imidazole-4-carboxylate
CID 79401168

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-(4,4,4-trifluorobutanoylamino)imidazole-4-carboxylate?
The IUPAC name of ethyl 1-methyl-5-(4,4,4-trifluorobutanoylamino)imidazole-4-carboxylate (CID 69076423) is ethyl 1-methyl-5-(4,4,4-trifluorobutanoylamino)imidazole-4-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-(4,4,4-trifluorobutanoylamino)imidazole-4-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-(4,4,4-trifluorobutanoylamino)imidazole-4-carboxylate is CCOC(=O)c1ncn(C)c1NC(=O)CCC(F)(F)F.
What is the InChIKey of ethyl 1-methyl-5-(4,4,4-trifluorobutanoylamino)imidazole-4-carboxylate?
The InChIKey is SBUZKYFTNFBIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O3/c1-3-20-10(19)8-9(17(2)6-15-8)16-7(18)4-5-11(12,13)14/h6H,3-5H2,1-2H3,(H,16,18).
What are the key properties of ethyl 1-methyl-5-(4,4,4-trifluorobutanoylamino)imidazole-4-carboxylate?
ethyl 1-methyl-5-(4,4,4-trifluorobutanoylamino)imidazole-4-carboxylate has a molecular weight of 293.25 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-(4,4,4-trifluorobutanoylamino)imidazole-4-carboxylate is sourced from PubChem (CID 69076423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).