ethyl 2-methyl-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyridine-3-carboxylate

C17H16F3NO3 — CID 129080110

IUPACethyl 2-methyl-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccc(C(F)(F)F)cc2)c(=O)[nH]c1C
InChIInChI=1S/C17H16F3NO3/c1-3-24-16(23)14-9-12(15(22)21-10(14)2)8-11-4-6-13(7-5-11)17(18,19)20/h4-7,9H,3,8H2,1-2H3,(H,21,22)
InChIKeyPBFPDUGTVOHBLT-UHFFFAOYSA-N
MW339.31 g/mol
LogP3.47
Rot. Bonds4

About ethyl 2-methyl-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyridine-3-carboxylate

ethyl 2-methyl-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyridine-3-carboxylate (PubChem CID 129080110) has the molecular formula C17H16F3NO3 and a molecular weight of 339.31 g/mol. Its IUPAC name is ethyl 2-methyl-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyridine-3-carboxylate
PubChem CID129080110
Molecular FormulaC17H16F3NO3
Molecular Weight339.31 g/mol
Exact Mass339.11
IUPAC Nameethyl 2-methyl-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccc(C(F)(F)F)cc2)c(=O)[nH]c1C
InChIInChI=1S/C17H16F3NO3/c1-3-24-16(23)14-9-12(15(22)21-10(14)2)8-11-4-6-13(7-5-11)17(18,19)20/h4-7,9H,3,8H2,1-2H3,(H,21,22)
InChIKeyPBFPDUGTVOHBLT-UHFFFAOYSA-N
XLogP3.47
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 2-methyl-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyridine-3-carboxylate (CID 129080110) is ethyl 2-methyl-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyridine-3-carboxylate is CCOC(=O)c1cc(Cc2ccc(C(F)(F)F)cc2)c(=O)[nH]c1C.
What is the InChIKey of ethyl 2-methyl-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyridine-3-carboxylate?
The InChIKey is PBFPDUGTVOHBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO3/c1-3-24-16(23)14-9-12(15(22)21-10(14)2)8-11-4-6-13(7-5-11)17(18,19)20/h4-7,9H,3,8H2,1-2H3,(H,21,22).
What are the key properties of ethyl 2-methyl-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyridine-3-carboxylate?
ethyl 2-methyl-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyridine-3-carboxylate has a molecular weight of 339.31 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyridine-3-carboxylate is sourced from PubChem (CID 129080110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).