methyl 6-(4-methylphenyl)-2-(2-methylpropyl)-4-(trifluoromethyl)pyridine-3-carboxylate

C19H20F3NO2 — CID 59487404

IUPACmethyl 6-(4-methylphenyl)-2-(2-methylpropyl)-4-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)cc(-c2ccc(C)cc2)nc1CC(C)C
InChIInChI=1S/C19H20F3NO2/c1-11(2)9-16-17(18(24)25-4)14(19(20,21)22)10-15(23-16)13-7-5-12(3)6-8-13/h5-8,10-11H,9H2,1-4H3
InChIKeyZPWJKTDALFMEMD-UHFFFAOYSA-N
MW351.37 g/mol
LogP5.06
Rot. Bonds4

About methyl 6-(4-methylphenyl)-2-(2-methylpropyl)-4-(trifluoromethyl)pyridine-3-carboxylate

methyl 6-(4-methylphenyl)-2-(2-methylpropyl)-4-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 59487404) has the molecular formula C19H20F3NO2 and a molecular weight of 351.37 g/mol. Its IUPAC name is methyl 6-(4-methylphenyl)-2-(2-methylpropyl)-4-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-methylphenyl)-2-(2-methylpropyl)-4-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID59487404
Molecular FormulaC19H20F3NO2
Molecular Weight351.37 g/mol
Exact Mass351.14
IUPAC Namemethyl 6-(4-methylphenyl)-2-(2-methylpropyl)-4-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)cc(-c2ccc(C)cc2)nc1CC(C)C
InChIInChI=1S/C19H20F3NO2/c1-11(2)9-16-17(18(24)25-4)14(19(20,21)22)10-15(23-16)13-7-5-12(3)6-8-13/h5-8,10-11H,9H2,1-4H3
InChIKeyZPWJKTDALFMEMD-UHFFFAOYSA-N
XLogP5.06
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.37
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-chloro-6-(4-chlorophenyl)-4-(trifluoromethyl)pyridine-3-carboxylate
CID 59487345
methyl 6-(3-fluoro-4-methylphenyl)-2-(2-methylpropoxy)-4-(trifluoromethyl)pyridine-3-carboxylate
CID 59487329
methyl 6-(3-fluoro-4-methylphenyl)-2-propan-2-yloxy-4-(trifluoromethyl)pyridine-3-carboxylate
CID 59487384
ethyl 2-methyl-6-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)pyridine-3-carboxylate
CID 76852879
methyl 4-hydroxy-2,6-bis(trifluoromethyl)benzoate
CID 134639096
methyl 4-methoxy-2,6-bis(trifluoromethyl)benzoate
CID 15370697
methyl 2,6-bis[4-(trifluoromethyl)phenyl]pyridine-4-carboxylate
CID 134634052
3-[5-(aminomethyl)-4-(4-methylphenyl)-6-(2-methylpropyl)-2-pyridinyl]benzoic acid;dihydrochloride
CID 69445220
6-(4-chlorophenyl)-2-methyl-4-(trifluoromethyl)pyridine-3-carboxylic acid
CID 121205087
methyl 2-(difluoromethyl)-5-(2,4-dimethylphenyl)sulfanylcarbonyl-4-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 22668799
2-ethoxy-6-phenyl-4-(trifluoromethyl)pyridine-3-carboxamide
CID 15587573
methyl 6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate
CID 2323069

Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-methylphenyl)-2-(2-methylpropyl)-4-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 6-(4-methylphenyl)-2-(2-methylpropyl)-4-(trifluoromethyl)pyridine-3-carboxylate (CID 59487404) is methyl 6-(4-methylphenyl)-2-(2-methylpropyl)-4-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-(4-methylphenyl)-2-(2-methylpropyl)-4-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 6-(4-methylphenyl)-2-(2-methylpropyl)-4-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1c(C(F)(F)F)cc(-c2ccc(C)cc2)nc1CC(C)C.
What is the InChIKey of methyl 6-(4-methylphenyl)-2-(2-methylpropyl)-4-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is ZPWJKTDALFMEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO2/c1-11(2)9-16-17(18(24)25-4)14(19(20,21)22)10-15(23-16)13-7-5-12(3)6-8-13/h5-8,10-11H,9H2,1-4H3.
What are the key properties of methyl 6-(4-methylphenyl)-2-(2-methylpropyl)-4-(trifluoromethyl)pyridine-3-carboxylate?
methyl 6-(4-methylphenyl)-2-(2-methylpropyl)-4-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 351.37 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-methylphenyl)-2-(2-methylpropyl)-4-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 59487404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).