methyl 5-fluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate

C15H11F4NO3 — CID 2809328

IUPACmethyl 5-fluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cn(Cc2ccc(C(F)(F)F)cc2)cc(F)c1=O
InChIInChI=1S/C15H11F4NO3/c1-23-14(22)11-7-20(8-12(16)13(11)21)6-9-2-4-10(5-3-9)15(17,18)19/h2-5,7-8H,6H2,1H3
InChIKeyIKOKWEUCTMEFRI-UHFFFAOYSA-N
MW329.25 g/mol
LogP2.84
Rot. Bonds3

About methyl 5-fluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate

methyl 5-fluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate (PubChem CID 2809328) has the molecular formula C15H11F4NO3 and a molecular weight of 329.25 g/mol. Its IUPAC name is methyl 5-fluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-fluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate
PubChem CID2809328
Molecular FormulaC15H11F4NO3
Molecular Weight329.25 g/mol
Exact Mass329.07
IUPAC Namemethyl 5-fluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cn(Cc2ccc(C(F)(F)F)cc2)cc(F)c1=O
InChIInChI=1S/C15H11F4NO3/c1-23-14(22)11-7-20(8-12(16)13(11)21)6-9-2-4-10(5-3-9)15(17,18)19/h2-5,7-8H,6H2,1H3
InChIKeyIKOKWEUCTMEFRI-UHFFFAOYSA-N
XLogP2.84
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.25
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-fluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate (CID 2809328) is methyl 5-fluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-fluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-fluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate is COC(=O)c1cn(Cc2ccc(C(F)(F)F)cc2)cc(F)c1=O.
What is the InChIKey of methyl 5-fluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate?
The InChIKey is IKOKWEUCTMEFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F4NO3/c1-23-14(22)11-7-20(8-12(16)13(11)21)6-9-2-4-10(5-3-9)15(17,18)19/h2-5,7-8H,6H2,1H3.
What are the key properties of methyl 5-fluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate?
methyl 5-fluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate has a molecular weight of 329.25 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 2809328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).