methyl 6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid

C29H22F6N2O4 — CID 159322289

IUPACmethyl 6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
SMILESCOC(=O)c1ccc(C)nc1-c1ccc(C(F)(F)F)cc1.Cc1ccc(C(=O)O)c(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C15H12F3NO2.C14H10F3NO2/c1-9-3-8-12(14(20)21-2)13(19-9)10-4-6-11(7-5-10)15(16,17)18;1-8-2-7-11(13(19)20)12(18-8)9-3-5-10(6-4-9)14(15,16)17/h3-8H,1-2H3;2-7H,1H3,(H,19,20)
InChIKeyLDXMMEIJBAFADN-UHFFFAOYSA-N
MW576.49 g/mol
LogP7.64
Rot. Bonds4

About methyl 6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid

methyl 6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid (PubChem CID 159322289) has the molecular formula C29H22F6N2O4 and a molecular weight of 576.49 g/mol. Its IUPAC name is methyl 6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Namemethyl 6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
PubChem CID159322289
Molecular FormulaC29H22F6N2O4
Molecular Weight576.49 g/mol
Exact Mass576.15
IUPAC Namemethyl 6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
SMILESCOC(=O)c1ccc(C)nc1-c1ccc(C(F)(F)F)cc1.Cc1ccc(C(=O)O)c(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C15H12F3NO2.C14H10F3NO2/c1-9-3-8-12(14(20)21-2)13(19-9)10-4-6-11(7-5-10)15(16,17)18;1-8-2-7-11(13(19)20)12(18-8)9-3-5-10(6-4-9)14(15,16)17/h3-8H,1-2H3;2-7H,1H3,(H,19,20)
InChIKeyLDXMMEIJBAFADN-UHFFFAOYSA-N
XLogP7.64
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.49
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-Methyl-6-phenylpyridine-3-carboxylic acid
CID 822960
Methyl 2-methyl-4-phenyl-3-quinolinecarboxylate
CID 1215170
4-[[5-(Aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]benzoic acid;dihydrochloride
CID 69446993
6-(4-Ethylphenyl)-2-methylnicotinic acid
CID 822964
Methyl 6-(4-fluorophenyl)-2-methylnicotinate
CID 822971
2-Methyl-6-p-tolylpyridine-3-carboxylic acid
CID 7285295
Ethyl 6-(4-fluorophenyl)-2-methyl-4-(trifluoromethyl)nicotinate
CID 892208
Ethyl 2-methyl-6-[3-(trifluoromethyl)phenyl]nicotinate
CID 4562751
5-Ethoxycarbonyl-2,4-diethyl-6-phenylpyridine-3-carboxylic acid
CID 10853649
Ethyl 2-methyl-6-phenyl-4-(trifluoromethyl)nicotinate
CID 777575
Methyl 2-(4-fluorophenyl)quinoline-3-carboxylate
CID 2318744
Ethyl 2-methyl-6-phenylpyridine-3-carboxylate
CID 5092700

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid?
The IUPAC name of methyl 6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid (CID 159322289) is methyl 6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid.
What is the SMILES notation for methyl 6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid?
The canonical SMILES for methyl 6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid is COC(=O)c1ccc(C)nc1-c1ccc(C(F)(F)F)cc1.Cc1ccc(C(=O)O)c(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of methyl 6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid?
The InChIKey is LDXMMEIJBAFADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO2.C14H10F3NO2/c1-9-3-8-12(14(20)21-2)13(19-9)10-4-6-11(7-5-10)15(16,17)18;1-8-2-7-11(13(19)20)12(18-8)9-3-5-10(6-4-9)14(15,16)17/h3-8H,1-2H3;2-7H,1H3,(H,19,20).
What are the key properties of methyl 6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid?
methyl 6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid has a molecular weight of 576.49 g/mol, XLogP of 7.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 159322289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).