triethyl 4-oxo-1-[2-(trifluoromethyl)phenyl]pyridine-2,3,5-tricarboxylate

C21H20F3NO7 — CID 175190937

IUPACtriethyl 4-oxo-1-[2-(trifluoromethyl)phenyl]pyridine-2,3,5-tricarboxylate
SMILESCCOC(=O)c1cn(-c2ccccc2C(F)(F)F)c(C(=O)OCC)c(C(=O)OCC)c1=O
InChIInChI=1S/C21H20F3NO7/c1-4-30-18(27)12-11-25(14-10-8-7-9-13(14)21(22,23)24)16(20(29)32-6-3)15(17(12)26)19(28)31-5-2/h7-11H,4-6H2,1-3H3
InChIKeyNYQWLHGRMDAMAV-UHFFFAOYSA-N
MW455.39 g/mol
LogP3.39
Rot. Bonds7

About triethyl 4-oxo-1-[2-(trifluoromethyl)phenyl]pyridine-2,3,5-tricarboxylate

triethyl 4-oxo-1-[2-(trifluoromethyl)phenyl]pyridine-2,3,5-tricarboxylate (PubChem CID 175190937) has the molecular formula C21H20F3NO7 and a molecular weight of 455.39 g/mol. Its IUPAC name is triethyl 4-oxo-1-[2-(trifluoromethyl)phenyl]pyridine-2,3,5-tricarboxylate.

Molecular Properties

Compound Nametriethyl 4-oxo-1-[2-(trifluoromethyl)phenyl]pyridine-2,3,5-tricarboxylate
PubChem CID175190937
Molecular FormulaC21H20F3NO7
Molecular Weight455.39 g/mol
Exact Mass455.12
IUPAC Nametriethyl 4-oxo-1-[2-(trifluoromethyl)phenyl]pyridine-2,3,5-tricarboxylate
SMILESCCOC(=O)c1cn(-c2ccccc2C(F)(F)F)c(C(=O)OCC)c(C(=O)OCC)c1=O
InChIInChI=1S/C21H20F3NO7/c1-4-30-18(27)12-11-25(14-10-8-7-9-13(14)21(22,23)24)16(20(29)32-6-3)15(17(12)26)19(28)31-5-2/h7-11H,4-6H2,1-3H3
InChIKeyNYQWLHGRMDAMAV-UHFFFAOYSA-N
XLogP3.39
TPSA100.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.39
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

triethyl 1-(2-methylphenyl)-4-oxopyridine-2,3,5-tricarboxylate
CID 162715184
triethyl 1-(3,4-difluorophenyl)-4-oxopyridine-2,3,5-tricarboxylate
CID 175188234
ethyl 2-amino-3-methyl-6-(trifluoromethyl)benzoate
CID 79242596
ethyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate
CID 53392900
ethyl 2-bromo-3-(trifluoromethyl)benzoate
CID 46311280
ethyl 1-prop-2-ynyl-4-(trifluoromethyl)pyrrole-3-carboxylate
CID 14370787
ethyl 1-methyl-3-[2-(trifluoromethyl)phenoxy]pyrazole-4-carboxylate
CID 139934970
ethyl 2,3,6-trifluoro-4-(trifluoromethyl)benzoate
CID 170871947
ethyl 2,3-difluoro-6-(trifluoromethyl)benzoate
CID 18792115
diethyl 3-hydroxy-1-phenylpyrrole-2,4-dicarboxylate
CID 71370863
ethyl 2-(2-oxopropyl)-6-(trifluoromethyl)benzoate
CID 134640898
2-O-ethyl 3-O,4-O-dimethyl 1-[2-(benzylamino)phenyl]pyrrole-2,3,4-tricarboxylate
CID 135034315

Frequently Asked Questions

What is the IUPAC name of triethyl 4-oxo-1-[2-(trifluoromethyl)phenyl]pyridine-2,3,5-tricarboxylate?
The IUPAC name of triethyl 4-oxo-1-[2-(trifluoromethyl)phenyl]pyridine-2,3,5-tricarboxylate (CID 175190937) is triethyl 4-oxo-1-[2-(trifluoromethyl)phenyl]pyridine-2,3,5-tricarboxylate.
What is the SMILES notation for triethyl 4-oxo-1-[2-(trifluoromethyl)phenyl]pyridine-2,3,5-tricarboxylate?
The canonical SMILES for triethyl 4-oxo-1-[2-(trifluoromethyl)phenyl]pyridine-2,3,5-tricarboxylate is CCOC(=O)c1cn(-c2ccccc2C(F)(F)F)c(C(=O)OCC)c(C(=O)OCC)c1=O.
What is the InChIKey of triethyl 4-oxo-1-[2-(trifluoromethyl)phenyl]pyridine-2,3,5-tricarboxylate?
The InChIKey is NYQWLHGRMDAMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO7/c1-4-30-18(27)12-11-25(14-10-8-7-9-13(14)21(22,23)24)16(20(29)32-6-3)15(17(12)26)19(28)31-5-2/h7-11H,4-6H2,1-3H3.
What are the key properties of triethyl 4-oxo-1-[2-(trifluoromethyl)phenyl]pyridine-2,3,5-tricarboxylate?
triethyl 4-oxo-1-[2-(trifluoromethyl)phenyl]pyridine-2,3,5-tricarboxylate has a molecular weight of 455.39 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 4-oxo-1-[2-(trifluoromethyl)phenyl]pyridine-2,3,5-tricarboxylate is sourced from PubChem (CID 175190937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).