methyl 5-chloro-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate

C15H11ClF3NO3 — CID 1485978

IUPACmethyl 5-chloro-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Cl)cn(Cc2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C15H11ClF3NO3/c1-23-14(22)12-6-11(16)8-20(13(12)21)7-9-3-2-4-10(5-9)15(17,18)19/h2-6,8H,7H2,1H3
InChIKeyZNPWVWSRHZJYAE-UHFFFAOYSA-N
MW345.70 g/mol
LogP3.36
Rot. Bonds3

About methyl 5-chloro-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate

methyl 5-chloro-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate (PubChem CID 1485978) has the molecular formula C15H11ClF3NO3 and a molecular weight of 345.70 g/mol. Its IUPAC name is methyl 5-chloro-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate
PubChem CID1485978
Molecular FormulaC15H11ClF3NO3
Molecular Weight345.70 g/mol
Exact Mass345.04
IUPAC Namemethyl 5-chloro-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Cl)cn(Cc2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C15H11ClF3NO3/c1-23-14(22)12-6-11(16)8-20(13(12)21)7-9-3-2-4-10(5-9)15(17,18)19/h2-6,8H,7H2,1H3
InChIKeyZNPWVWSRHZJYAE-UHFFFAOYSA-N
XLogP3.36
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.70
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,1-Dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]furo[3,4-c]pyridine-3,4-dione
CID 70686012
Ethyl 1-benzyl-5,5-dimethyl-2-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxylate
CID 11654900
2-Oxo-1-[3-(Trifluoromethyl)Benzyl]-1,2-Dihydro-3-Pyridinecarboxylic Acid
CID 2775906
Methyl 1-(3,5-bis(trifluoromethyl)benzyl)-2-oxo-1,2-dihydro-3-pyridinecarboxylate
CID 3759227
Methyl 2-oxo-1-[3-(trifluoromethyl)benzyl]-1,2-dihydro-3-pyridinecarboxylate
CID 1478466
5-Chloro-2-oxo-1-[3-(trifluoromethyl)benzyl]-1,2-dihydro-3-pyridinecarboxylic acid
CID 1485987
Methyl 6-oxo-1-[3-(trifluoromethyl)benzyl]-1,6-dihydro-3-pyridinecarboxylate
CID 3745688
Methyl 1,2-dihydro-2-oxo-5-[3-(trifluoromethyl)phenyl]-3-pyridinecarboxylate
CID 10357255
Methyl 1-(4-fluorobenzyl)-2-oxo-1,2-dihydropyridine-3-carboxylate
CID 21081722
4-Methyl-2-oxo-6-(3-trifluoromethyl-phenyl)-1,2-dihydro-pyridine-3-carboxylic acid methyl ester
CID 57441130
1,4-Dimethyl-2-oxo-6-(3-trifluoromethyl-phenyl)-1,2-dihydro-pyridine-3-carboxylic acid methyl ester
CID 57441131
1,4-Dimethyl-2-oxo-6-(3-trifluoromethyl-phenyl)-1,2-dihydro-pyridine-3-carboxylic acid
CID 57441132

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-chloro-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate (CID 1485978) is methyl 5-chloro-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-chloro-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-chloro-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate is COC(=O)c1cc(Cl)cn(Cc2cccc(C(F)(F)F)c2)c1=O.
What is the InChIKey of methyl 5-chloro-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate?
The InChIKey is ZNPWVWSRHZJYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3NO3/c1-23-14(22)12-6-11(16)8-20(13(12)21)7-9-3-2-4-10(5-9)15(17,18)19/h2-6,8H,7H2,1H3.
What are the key properties of methyl 5-chloro-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate?
methyl 5-chloro-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate has a molecular weight of 345.70 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 1485978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).