methyl 2,6-bis[4-(trifluoromethyl)phenyl]pyridine-4-carboxylate

C21H13F6NO2 — CID 134634052

IUPACmethyl 2,6-bis[4-(trifluoromethyl)phenyl]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)nc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C21H13F6NO2/c1-30-19(29)14-10-17(12-2-6-15(7-3-12)20(22,23)24)28-18(11-14)13-4-8-16(9-5-13)21(25,26)27/h2-11H,1H3
InChIKeyLUDOJLFORSFQJD-UHFFFAOYSA-N
MW425.33 g/mol
LogP6.24
Rot. Bonds3

About methyl 2,6-bis[4-(trifluoromethyl)phenyl]pyridine-4-carboxylate

methyl 2,6-bis[4-(trifluoromethyl)phenyl]pyridine-4-carboxylate (PubChem CID 134634052) has the molecular formula C21H13F6NO2 and a molecular weight of 425.33 g/mol. Its IUPAC name is methyl 2,6-bis[4-(trifluoromethyl)phenyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2,6-bis[4-(trifluoromethyl)phenyl]pyridine-4-carboxylate
PubChem CID134634052
Molecular FormulaC21H13F6NO2
Molecular Weight425.33 g/mol
Exact Mass425.09
IUPAC Namemethyl 2,6-bis[4-(trifluoromethyl)phenyl]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)nc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C21H13F6NO2/c1-30-19(29)14-10-17(12-2-6-15(7-3-12)20(22,23)24)28-18(11-14)13-4-8-16(9-5-13)21(25,26)27/h2-11H,1H3
InChIKeyLUDOJLFORSFQJD-UHFFFAOYSA-N
XLogP6.24
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.33
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-fluoro-6-[4-(trifluoromethyl)phenyl]pyridine-4-carboxylate
CID 133089873
methyl 2,6-bis[4-(trifluoromethoxy)phenyl]pyridine-4-carboxylate
CID 134634051
methyl 2-(4-chlorophenyl)-6-(4-fluorophenyl)pyridine-4-carboxylate
CID 44722916
methyl 6-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 67072130
methyl 6-fluoro-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 133089897
methyl 4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 117222258
dimethyl 5-[[4-(trifluoromethyl)benzoyl]amino]benzene-1,3-dicarboxylate
CID 4810797
ethane;methyl 2-chloro-6-(4-fluorophenyl)pyridine-4-carboxylate
CID 144796191
methyl 3-nitro-5-[4-(trifluoromethyl)phenyl]benzoate
CID 134630376
methyl 4-[7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]benzoate
CID 45158622
methyl 2-chloro-6-(4-methoxyphenyl)pyridine-4-carboxylate
CID 91873021
methyl 3-phenyl-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoate
CID 175948854

Frequently Asked Questions

What is the IUPAC name of methyl 2,6-bis[4-(trifluoromethyl)phenyl]pyridine-4-carboxylate?
The IUPAC name of methyl 2,6-bis[4-(trifluoromethyl)phenyl]pyridine-4-carboxylate (CID 134634052) is methyl 2,6-bis[4-(trifluoromethyl)phenyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2,6-bis[4-(trifluoromethyl)phenyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2,6-bis[4-(trifluoromethyl)phenyl]pyridine-4-carboxylate is COC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)nc(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of methyl 2,6-bis[4-(trifluoromethyl)phenyl]pyridine-4-carboxylate?
The InChIKey is LUDOJLFORSFQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F6NO2/c1-30-19(29)14-10-17(12-2-6-15(7-3-12)20(22,23)24)28-18(11-14)13-4-8-16(9-5-13)21(25,26)27/h2-11H,1H3.
What are the key properties of methyl 2,6-bis[4-(trifluoromethyl)phenyl]pyridine-4-carboxylate?
methyl 2,6-bis[4-(trifluoromethyl)phenyl]pyridine-4-carboxylate has a molecular weight of 425.33 g/mol, XLogP of 6.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-bis[4-(trifluoromethyl)phenyl]pyridine-4-carboxylate is sourced from PubChem (CID 134634052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).