methyl 4-[2-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate

C15H13F4NO3 — CID 68826908

IUPACmethyl 4-[2-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)CC1c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C15H13F4NO3/c1-7-13(14(22)23-2)10(6-12(21)20-7)9-4-3-8(5-11(9)16)15(17,18)19/h3-5,10H,6H2,1-2H3,(H,20,21)
InChIKeyRUUFPGOZAZRQDL-UHFFFAOYSA-N
MW331.27 g/mol
LogP2.89
Rot. Bonds2

About methyl 4-[2-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate

methyl 4-[2-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (PubChem CID 68826908) has the molecular formula C15H13F4NO3 and a molecular weight of 331.27 g/mol. Its IUPAC name is methyl 4-[2-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
PubChem CID68826908
Molecular FormulaC15H13F4NO3
Molecular Weight331.27 g/mol
Exact Mass331.08
IUPAC Namemethyl 4-[2-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)CC1c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C15H13F4NO3/c1-7-13(14(22)23-2)10(6-12(21)20-7)9-4-3-8(5-11(9)16)15(17,18)19/h3-5,10H,6H2,1-2H3,(H,20,21)
InChIKeyRUUFPGOZAZRQDL-UHFFFAOYSA-N
XLogP2.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.27
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The IUPAC name of methyl 4-[2-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (CID 68826908) is methyl 4-[2-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.
What is the SMILES notation for methyl 4-[2-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The canonical SMILES for methyl 4-[2-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is COC(=O)C1=C(C)NC(=O)CC1c1ccc(C(F)(F)F)cc1F.
What is the InChIKey of methyl 4-[2-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The InChIKey is RUUFPGOZAZRQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F4NO3/c1-7-13(14(22)23-2)10(6-12(21)20-7)9-4-3-8(5-11(9)16)15(17,18)19/h3-5,10H,6H2,1-2H3,(H,20,21).
What are the key properties of methyl 4-[2-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
methyl 4-[2-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate has a molecular weight of 331.27 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is sourced from PubChem (CID 68826908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).