methyl 2-methyl-4-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]benzoate

C44H36F6N2O4 — CID 174214827

IUPACmethyl 2-methyl-4-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(Cc3cccc(C(F)(F)F)c3)ccn2)cc1C.COC(=O)c1ccc(-c2cc(Cc3cccc(C(F)(F)F)c3)ccn2)cc1C
InChIInChI=1S/2C22H18F3NO2/c2*1-14-10-17(6-7-19(14)21(27)28-2)20-13-16(8-9-26-20)11-15-4-3-5-18(12-15)22(23,24)25/h2*3-10,12-13H,11H2,1-2H3
InChIKeyMYYOZPXJEGTXPB-UHFFFAOYSA-N
MW770.77 g/mol
LogP10.91
Rot. Bonds8

About methyl 2-methyl-4-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]benzoate

methyl 2-methyl-4-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]benzoate (PubChem CID 174214827) has the molecular formula C44H36F6N2O4 and a molecular weight of 770.77 g/mol. Its IUPAC name is methyl 2-methyl-4-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]benzoate
PubChem CID174214827
Molecular FormulaC44H36F6N2O4
Molecular Weight770.77 g/mol
Exact Mass770.26
IUPAC Namemethyl 2-methyl-4-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(Cc3cccc(C(F)(F)F)c3)ccn2)cc1C.COC(=O)c1ccc(-c2cc(Cc3cccc(C(F)(F)F)c3)ccn2)cc1C
InChIInChI=1S/2C22H18F3NO2/c2*1-14-10-17(6-7-19(14)21(27)28-2)20-13-16(8-9-26-20)11-15-4-3-5-18(12-15)22(23,24)25/h2*3-10,12-13H,11H2,1-2H3
InChIKeyMYYOZPXJEGTXPB-UHFFFAOYSA-N
XLogP10.91
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.77
LogP ≤ 510.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-4-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]benzamide
CID 166100350
methyl 2-methyl-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 69039624
4-[4-[(3,4-difluoro-5-methoxyphenyl)methyl]-2-pyridinyl]-2-methylbenzamide
CID 166100431
methyl 3-(2-amino-4-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]methyl]benzoate
CID 167646102
methyl 5-amino-2-[3-(trifluoromethyl)phenyl]pyridine-4-carboxylate
CID 134635397
methyl 2-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylate
CID 68550758
4-[4-[(2,3-dimethylphenoxy)methyl]-2-pyridinyl]-N,2-dimethylbenzamide
CID 170054886
4-ethyl-2-[4-(trifluoromethyl)phenyl]pyridine
CID 145238167
[2-(4-carbamoyl-3-methylphenyl)-4-pyridinyl]methyl acetate
CID 166793684
ethyl 3-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-1H-pyrazole-4-carboxylate
CID 156735657
[2-[3-(trifluoromethyl)phenyl]-4-pyridinyl]methanamine;dihydrochloride
CID 171365585
methyl 2-[3-(trifluoromethyl)phenyl]benzoate
CID 1393351

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]benzoate?
The IUPAC name of methyl 2-methyl-4-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]benzoate (CID 174214827) is methyl 2-methyl-4-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]benzoate.
What is the SMILES notation for methyl 2-methyl-4-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]benzoate?
The canonical SMILES for methyl 2-methyl-4-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]benzoate is COC(=O)c1ccc(-c2cc(Cc3cccc(C(F)(F)F)c3)ccn2)cc1C.COC(=O)c1ccc(-c2cc(Cc3cccc(C(F)(F)F)c3)ccn2)cc1C.
What is the InChIKey of methyl 2-methyl-4-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]benzoate?
The InChIKey is MYYOZPXJEGTXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H18F3NO2/c2*1-14-10-17(6-7-19(14)21(27)28-2)20-13-16(8-9-26-20)11-15-4-3-5-18(12-15)22(23,24)25/h2*3-10,12-13H,11H2,1-2H3.
What are the key properties of methyl 2-methyl-4-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]benzoate?
methyl 2-methyl-4-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]benzoate has a molecular weight of 770.77 g/mol, XLogP of 10.91, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]benzoate is sourced from PubChem (CID 174214827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).