methyl 6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate

C15H12F3NO3 — CID 3745688

IUPACmethyl 6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(=O)n(Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C15H12F3NO3/c1-22-14(21)11-5-6-13(20)19(9-11)8-10-3-2-4-12(7-10)15(16,17)18/h2-7,9H,8H2,1H3
InChIKeyIMMMSLBPNSSNKQ-UHFFFAOYSA-N
MW311.26 g/mol
LogP2.70
Rot. Bonds3

About methyl 6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate

methyl 6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate (PubChem CID 3745688) has the molecular formula C15H12F3NO3 and a molecular weight of 311.26 g/mol. Its IUPAC name is methyl 6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate
PubChem CID3745688
Molecular FormulaC15H12F3NO3
Molecular Weight311.26 g/mol
Exact Mass311.08
IUPAC Namemethyl 6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(=O)n(Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C15H12F3NO3/c1-22-14(21)11-5-6-13(20)19(9-11)8-10-3-2-4-12(7-10)15(16,17)18/h2-7,9H,8H2,1H3
InChIKeyIMMMSLBPNSSNKQ-UHFFFAOYSA-N
XLogP2.70
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate (CID 3745688) is methyl 6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate is COC(=O)c1ccc(=O)n(Cc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of methyl 6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate?
The InChIKey is IMMMSLBPNSSNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO3/c1-22-14(21)11-5-6-13(20)19(9-11)8-10-3-2-4-12(7-10)15(16,17)18/h2-7,9H,8H2,1H3.
What are the key properties of methyl 6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate?
methyl 6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate has a molecular weight of 311.26 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 3745688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).