methyl 4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzoate

C15H12F3NO3 — CID 1486027

IUPACmethyl 4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cc(C(F)(F)F)ccc2=O)cc1
InChIInChI=1S/C15H12F3NO3/c1-22-14(21)11-4-2-10(3-5-11)8-19-9-12(15(16,17)18)6-7-13(19)20/h2-7,9H,8H2,1H3
InChIKeyFDLZTRVBLVKWPR-UHFFFAOYSA-N
MW311.26 g/mol
LogP2.70
Rot. Bonds3

About methyl 4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzoate

methyl 4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzoate (PubChem CID 1486027) has the molecular formula C15H12F3NO3 and a molecular weight of 311.26 g/mol. Its IUPAC name is methyl 4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzoate
PubChem CID1486027
Molecular FormulaC15H12F3NO3
Molecular Weight311.26 g/mol
Exact Mass311.08
IUPAC Namemethyl 4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cc(C(F)(F)F)ccc2=O)cc1
InChIInChI=1S/C15H12F3NO3/c1-22-14(21)11-4-2-10(3-5-11)8-19-9-12(15(16,17)18)6-7-13(19)20/h2-7,9H,8H2,1H3
InChIKeyFDLZTRVBLVKWPR-UHFFFAOYSA-N
XLogP2.70
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[[amino-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]methylidene]amino] benzoate
CID 3314191
methyl 2-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzoate
CID 4558015
methyl 5-chloro-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylate
CID 18526237
N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzamide
CID 4694553
1-[[4-[2-(2-hydroxyethoxy)ethylamino]phenyl]methyl]-5-(trifluoromethyl)pyridin-2-one
CID 57400081
methyl 4-[(2-oxo-1-pyridinyl)methyl]benzoate
CID 28833817
1-[(3-bromo-4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyridin-2-one
CID 60673927
1-[(4-fluorophenyl)methyl]-6-oxo-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 26843824
methyl 1-[(3,4-dimethoxyphenyl)methyl]-6-oxopyridine-3-carboxylate
CID 10638143
(2S)-4,4,4-trifluoro-2-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]butanoic acid
CID 143878223
methyl 4-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]butanoate
CID 55026654
methyl 4-[[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]methyl]benzoate
CID 18273639

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzoate?
The IUPAC name of methyl 4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzoate (CID 1486027) is methyl 4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzoate is COC(=O)c1ccc(Cn2cc(C(F)(F)F)ccc2=O)cc1.
What is the InChIKey of methyl 4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzoate?
The InChIKey is FDLZTRVBLVKWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO3/c1-22-14(21)11-4-2-10(3-5-11)8-19-9-12(15(16,17)18)6-7-13(19)20/h2-7,9H,8H2,1H3.
What are the key properties of methyl 4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzoate?
methyl 4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzoate has a molecular weight of 311.26 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzoate is sourced from PubChem (CID 1486027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).