methyl 1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-methyl-6-oxopyridine-3-carboxylate

C16H13F4NO4 — CID 155595266

IUPACmethyl 1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-methyl-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1ccc(=O)n(-c2ccc(F)cc2OCC(F)(F)F)c1C
InChIInChI=1S/C16H13F4NO4/c1-9-11(15(23)24-2)4-6-14(22)21(9)12-5-3-10(17)7-13(12)25-8-16(18,19)20/h3-7H,8H2,1-2H3
InChIKeyNMSFYGYFTDEEPV-UHFFFAOYSA-N
MW359.28 g/mol
LogP3.01
Rot. Bonds4

About methyl 1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-methyl-6-oxopyridine-3-carboxylate

methyl 1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-methyl-6-oxopyridine-3-carboxylate (PubChem CID 155595266) has the molecular formula C16H13F4NO4 and a molecular weight of 359.28 g/mol. Its IUPAC name is methyl 1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-methyl-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-methyl-6-oxopyridine-3-carboxylate
PubChem CID155595266
Molecular FormulaC16H13F4NO4
Molecular Weight359.28 g/mol
Exact Mass359.08
IUPAC Namemethyl 1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-methyl-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1ccc(=O)n(-c2ccc(F)cc2OCC(F)(F)F)c1C
InChIInChI=1S/C16H13F4NO4/c1-9-11(15(23)24-2)4-6-14(22)21(9)12-5-3-10(17)7-13(12)25-8-16(18,19)20/h3-7H,8H2,1-2H3
InChIKeyNMSFYGYFTDEEPV-UHFFFAOYSA-N
XLogP3.01
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.28
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-methyl-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-methyl-6-oxopyridine-3-carboxylate (CID 155595266) is methyl 1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-methyl-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-methyl-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-methyl-6-oxopyridine-3-carboxylate is COC(=O)c1ccc(=O)n(-c2ccc(F)cc2OCC(F)(F)F)c1C.
What is the InChIKey of methyl 1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-methyl-6-oxopyridine-3-carboxylate?
The InChIKey is NMSFYGYFTDEEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F4NO4/c1-9-11(15(23)24-2)4-6-14(22)21(9)12-5-3-10(17)7-13(12)25-8-16(18,19)20/h3-7H,8H2,1-2H3.
What are the key properties of methyl 1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-methyl-6-oxopyridine-3-carboxylate?
methyl 1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-methyl-6-oxopyridine-3-carboxylate has a molecular weight of 359.28 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-methyl-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 155595266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).