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

C12H16F3N3O3 — CID 69076081

IUPACethyl 1-methyl-5-(5,5,5-trifluoropentanoylamino)imidazole-4-carboxylate
SMILESCCOC(=O)c1ncn(C)c1NC(=O)CCCC(F)(F)F
InChIInChI=1S/C12H16F3N3O3/c1-3-21-11(20)9-10(18(2)7-16-9)17-8(19)5-4-6-12(13,14)15/h7H,3-6H2,1-2H3,(H,17,19)
InChIKeyLPWQMVPEUJVVLO-UHFFFAOYSA-N
MW307.27 g/mol
LogP2.27
Rot. Bonds6

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

ethyl 1-methyl-5-(5,5,5-trifluoropentanoylamino)imidazole-4-carboxylate (PubChem CID 69076081) has the molecular formula C12H16F3N3O3 and a molecular weight of 307.27 g/mol. Its IUPAC name is ethyl 1-methyl-5-(5,5,5-trifluoropentanoylamino)imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-(5,5,5-trifluoropentanoylamino)imidazole-4-carboxylate
PubChem CID69076081
Molecular FormulaC12H16F3N3O3
Molecular Weight307.27 g/mol
Exact Mass307.11
IUPAC Nameethyl 1-methyl-5-(5,5,5-trifluoropentanoylamino)imidazole-4-carboxylate
SMILESCCOC(=O)c1ncn(C)c1NC(=O)CCCC(F)(F)F
InChIInChI=1S/C12H16F3N3O3/c1-3-21-11(20)9-10(18(2)7-16-9)17-8(19)5-4-6-12(13,14)15/h7H,3-6H2,1-2H3,(H,17,19)
InChIKeyLPWQMVPEUJVVLO-UHFFFAOYSA-N
XLogP2.27
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-(5,5,5-trifluoropentanoylamino)imidazole-4-carboxylate?
The IUPAC name of ethyl 1-methyl-5-(5,5,5-trifluoropentanoylamino)imidazole-4-carboxylate (CID 69076081) is ethyl 1-methyl-5-(5,5,5-trifluoropentanoylamino)imidazole-4-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-(5,5,5-trifluoropentanoylamino)imidazole-4-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-(5,5,5-trifluoropentanoylamino)imidazole-4-carboxylate is CCOC(=O)c1ncn(C)c1NC(=O)CCCC(F)(F)F.
What is the InChIKey of ethyl 1-methyl-5-(5,5,5-trifluoropentanoylamino)imidazole-4-carboxylate?
The InChIKey is LPWQMVPEUJVVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O3/c1-3-21-11(20)9-10(18(2)7-16-9)17-8(19)5-4-6-12(13,14)15/h7H,3-6H2,1-2H3,(H,17,19).
What are the key properties of ethyl 1-methyl-5-(5,5,5-trifluoropentanoylamino)imidazole-4-carboxylate?
ethyl 1-methyl-5-(5,5,5-trifluoropentanoylamino)imidazole-4-carboxylate has a molecular weight of 307.27 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-(5,5,5-trifluoropentanoylamino)imidazole-4-carboxylate is sourced from PubChem (CID 69076081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).