methyl 5-chloro-6-oxo-1-{[4-(trifluoromethyl)phenyl]methyl}pyridine-3-carboxylate|Methyl 5-chloro-6-oxo-1-[4-(trifluoromethyl)-benzyl]-1,6-dihydro-3-pyridinecarboxylate|methyl 5-chloro-6-oxo-1-{[4-(...

General Information

Structure

Molecular Formula

C₁₅H₁₁ClF₃NO₃

Molecular Mass

345.7009496

Exact Mass

345.03795556

Charge

InChI

InChI=1S/C15H11ClF3NO3/c1-23-14(22)10-6-12(16)13(21)20(8-10)7-9-2-4-11(5-3-9)15(17,18)19/h2-6,8H,7H2,1H3

InChIKey

QTCOGJHCBYIFGA-UHFFFAOYSA-N

Canonic Smiles

COC(=O)c1cn(Cc2ccc(cc2)C(F)(F)F)c(=O)c(c1)Cl

Isomeric Smiles

c1c(ccc(c1)C(F)(F)F)Cn1c(=O)c(cc(c1)C(=O)OC)Cl

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

3.3179264

LogD (pH = 7.4)

3.3179264

Log P

3.3179264

Molar Refractivity

79.0879

Polarizability

28.957752

Polar Surface Area

46.61

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

methyl 5-chloro-6-oxo-1-{[4-(trifluoromethyl)phenyl]methyl}pyridine-3-carboxylate

Synonyms

Methyl 5-chloro-6-oxo-1-[4-(trifluoromethyl)-benzyl]-1,6-dihydro-3-pyridinecarboxylatemethyl 5-chloro-6-oxo-1-[4-(trifluoromethyl)benzyl]-1,6-dihydro-3-pyridinecarboxylateMethyl 5-chloro-1,6-dihydro-6-oxo-1-[4-(trifluoromethyl)benzyl]pyridine-3-carboxylate

IUPAC name

methyl 5-chloro-6-oxo-1-{[4-(trifluoromethyl)phenyl]methyl}-1,6-dihydropyridine-3-carboxylate

Names and Identifiers

Registration numbers

MDL Number

MFCD09027141

PubChem SID

162049078

PubChem CID

18526237

Registration numbers

Properties