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

C15H11ClF3NO3 — CID 18526237

IUPACmethyl 5-chloro-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Cl)c(=O)n(Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=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
InChIKeyQTCOGJHCBYIFGA-UHFFFAOYSA-N
MW345.70 g/mol
LogP3.36
Rot. Bonds3

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

methyl 5-chloro-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate (PubChem CID 18526237) has the molecular formula C15H11ClF3NO3 and a molecular weight of 345.70 g/mol. Its IUPAC name is methyl 5-chloro-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate
PubChem CID18526237
Molecular FormulaC15H11ClF3NO3
Molecular Weight345.70 g/mol
Exact Mass345.04
IUPAC Namemethyl 5-chloro-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Cl)c(=O)n(Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=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
InChIKeyQTCOGJHCBYIFGA-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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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-chloro-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate (CID 18526237) is methyl 5-chloro-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-chloro-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-chloro-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate is COC(=O)c1cc(Cl)c(=O)n(Cc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of methyl 5-chloro-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate?
The InChIKey is QTCOGJHCBYIFGA-UHFFFAOYSA-N. The full InChI is 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.
What are the key properties of methyl 5-chloro-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate?
methyl 5-chloro-6-oxo-1-[[4-(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-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 18526237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).