methyl 5-bromo-3-methylpyridine-2-carboxylate;methyl 3-methyl-5-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate

C23H20BrF3N2O4 — CID 158691953

IUPACmethyl 5-bromo-3-methylpyridine-2-carboxylate;methyl 3-methyl-5-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ncc(-c2cccc(C(F)(F)F)c2)cc1C.COC(=O)c1ncc(Br)cc1C
InChIInChI=1S/C15H12F3NO2.C8H8BrNO2/c1-9-6-11(8-19-13(9)14(20)21-2)10-4-3-5-12(7-10)15(16,17)18;1-5-3-6(9)4-10-7(5)8(11)12-2/h3-8H,1-2H3;3-4H,1-2H3
InChIKeyIGLPVCGUEJAYLH-UHFFFAOYSA-N
MW525.32 g/mol
LogP5.80
Rot. Bonds3

About methyl 5-bromo-3-methylpyridine-2-carboxylate;methyl 3-methyl-5-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate

methyl 5-bromo-3-methylpyridine-2-carboxylate;methyl 3-methyl-5-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate (PubChem CID 158691953) has the molecular formula C23H20BrF3N2O4 and a molecular weight of 525.32 g/mol. Its IUPAC name is methyl 5-bromo-3-methylpyridine-2-carboxylate;methyl 3-methyl-5-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-3-methylpyridine-2-carboxylate;methyl 3-methyl-5-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate
PubChem CID158691953
Molecular FormulaC23H20BrF3N2O4
Molecular Weight525.32 g/mol
Exact Mass524.06
IUPAC Namemethyl 5-bromo-3-methylpyridine-2-carboxylate;methyl 3-methyl-5-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ncc(-c2cccc(C(F)(F)F)c2)cc1C.COC(=O)c1ncc(Br)cc1C
InChIInChI=1S/C15H12F3NO2.C8H8BrNO2/c1-9-6-11(8-19-13(9)14(20)21-2)10-4-3-5-12(7-10)15(16,17)18;1-5-3-6(9)4-10-7(5)8(11)12-2/h3-8H,1-2H3;3-4H,1-2H3
InChIKeyIGLPVCGUEJAYLH-UHFFFAOYSA-N
XLogP5.80
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.32
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-amino-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 134634074
methyl 2-bromo-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 66844262
ethane;methyl 5-(3-ethylphenyl)-3-methylpyridine-2-carboxylate;molecular hydrogen
CID 176579358
methyl 3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 134634607
dimethyl 5-bromopyridine-2,3-dicarboxylate
CID 53423993
methyl 4-[3-(trifluoromethyl)phenyl]benzoate
CID 1393419
methyl 5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylate
CID 122477173
methyl 5-fluoro-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 131871458
methyl 3-bromo-5-(trifluoromethyl)pyridine-2-carboxylate
CID 46311089
methyl 6-fluoro-3-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 133089907
N,N,3-trimethyl-5-[3-(trifluoromethyl)phenyl]pyridin-2-amine
CID 134417261
methyl 4-methyl-3-[3-(trifluoromethyl)phenyl]benzoate
CID 67169724

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-3-methylpyridine-2-carboxylate;methyl 3-methyl-5-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate?
The IUPAC name of methyl 5-bromo-3-methylpyridine-2-carboxylate;methyl 3-methyl-5-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate (CID 158691953) is methyl 5-bromo-3-methylpyridine-2-carboxylate;methyl 3-methyl-5-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-bromo-3-methylpyridine-2-carboxylate;methyl 3-methyl-5-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-bromo-3-methylpyridine-2-carboxylate;methyl 3-methyl-5-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate is COC(=O)c1ncc(-c2cccc(C(F)(F)F)c2)cc1C.COC(=O)c1ncc(Br)cc1C.
What is the InChIKey of methyl 5-bromo-3-methylpyridine-2-carboxylate;methyl 3-methyl-5-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate?
The InChIKey is IGLPVCGUEJAYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO2.C8H8BrNO2/c1-9-6-11(8-19-13(9)14(20)21-2)10-4-3-5-12(7-10)15(16,17)18;1-5-3-6(9)4-10-7(5)8(11)12-2/h3-8H,1-2H3;3-4H,1-2H3.
What are the key properties of methyl 5-bromo-3-methylpyridine-2-carboxylate;methyl 3-methyl-5-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate?
methyl 5-bromo-3-methylpyridine-2-carboxylate;methyl 3-methyl-5-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate has a molecular weight of 525.32 g/mol, XLogP of 5.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-3-methylpyridine-2-carboxylate;methyl 3-methyl-5-[3-(trifluoromethyl)phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 158691953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).