methyl 1-benzyl-6-oxo-5-(trifluoromethyl)pyridine-2-carboxylate

C15H12F3NO3 — CID 118023640

IUPACmethyl 1-benzyl-6-oxo-5-(trifluoromethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(C(F)(F)F)c(=O)n1Cc1ccccc1
InChIInChI=1S/C15H12F3NO3/c1-22-14(21)12-8-7-11(15(16,17)18)13(20)19(12)9-10-5-3-2-4-6-10/h2-8H,9H2,1H3
InChIKeyNKWSBSOLENUFJR-UHFFFAOYSA-N
MW311.26 g/mol
LogP2.70
Rot. Bonds3

About methyl 1-benzyl-6-oxo-5-(trifluoromethyl)pyridine-2-carboxylate

methyl 1-benzyl-6-oxo-5-(trifluoromethyl)pyridine-2-carboxylate (PubChem CID 118023640) has the molecular formula C15H12F3NO3 and a molecular weight of 311.26 g/mol. Its IUPAC name is methyl 1-benzyl-6-oxo-5-(trifluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-6-oxo-5-(trifluoromethyl)pyridine-2-carboxylate
PubChem CID118023640
Molecular FormulaC15H12F3NO3
Molecular Weight311.26 g/mol
Exact Mass311.08
IUPAC Namemethyl 1-benzyl-6-oxo-5-(trifluoromethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(C(F)(F)F)c(=O)n1Cc1ccccc1
InChIInChI=1S/C15H12F3NO3/c1-22-14(21)12-8-7-11(15(16,17)18)13(20)19(12)9-10-5-3-2-4-6-10/h2-8H,9H2,1H3
InChIKeyNKWSBSOLENUFJR-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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-6-oxo-5-(trifluoromethyl)pyridine-2-carboxylate?
The IUPAC name of methyl 1-benzyl-6-oxo-5-(trifluoromethyl)pyridine-2-carboxylate (CID 118023640) is methyl 1-benzyl-6-oxo-5-(trifluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 1-benzyl-6-oxo-5-(trifluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 1-benzyl-6-oxo-5-(trifluoromethyl)pyridine-2-carboxylate is COC(=O)c1ccc(C(F)(F)F)c(=O)n1Cc1ccccc1.
What is the InChIKey of methyl 1-benzyl-6-oxo-5-(trifluoromethyl)pyridine-2-carboxylate?
The InChIKey is NKWSBSOLENUFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO3/c1-22-14(21)12-8-7-11(15(16,17)18)13(20)19(12)9-10-5-3-2-4-6-10/h2-8H,9H2,1H3.
What are the key properties of methyl 1-benzyl-6-oxo-5-(trifluoromethyl)pyridine-2-carboxylate?
methyl 1-benzyl-6-oxo-5-(trifluoromethyl)pyridine-2-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 1-benzyl-6-oxo-5-(trifluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 118023640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).