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

C16H14F3NO3 — CID 59362503

IUPACethyl 2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccn(Cc2ccc(C(F)(F)F)cc2)c1=O
InChIInChI=1S/C16H14F3NO3/c1-2-23-15(22)13-4-3-9-20(14(13)21)10-11-5-7-12(8-6-11)16(17,18)19/h3-9H,2,10H2,1H3
InChIKeyINWOANGMOBPBTQ-UHFFFAOYSA-N
MW325.29 g/mol
LogP3.09
Rot. Bonds4

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

ethyl 2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate (PubChem CID 59362503) has the molecular formula C16H14F3NO3 and a molecular weight of 325.29 g/mol. Its IUPAC name is ethyl 2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate
PubChem CID59362503
Molecular FormulaC16H14F3NO3
Molecular Weight325.29 g/mol
Exact Mass325.09
IUPAC Nameethyl 2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccn(Cc2ccc(C(F)(F)F)cc2)c1=O
InChIInChI=1S/C16H14F3NO3/c1-2-23-15(22)13-4-3-9-20(14(13)21)10-11-5-7-12(8-6-11)16(17,18)19/h3-9H,2,10H2,1H3
InChIKeyINWOANGMOBPBTQ-UHFFFAOYSA-N
XLogP3.09
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate (CID 59362503) is ethyl 2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate is CCOC(=O)c1cccn(Cc2ccc(C(F)(F)F)cc2)c1=O.
What is the InChIKey of ethyl 2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate?
The InChIKey is INWOANGMOBPBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO3/c1-2-23-15(22)13-4-3-9-20(14(13)21)10-11-5-7-12(8-6-11)16(17,18)19/h3-9H,2,10H2,1H3.
What are the key properties of ethyl 2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate?
ethyl 2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate has a molecular weight of 325.29 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 59362503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).