methyl 5-(4-ethylphenyl)-6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate

C22H18F3NO2 — CID 59338835

IUPACmethyl 5-(4-ethylphenyl)-6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate
SMILESCCc1ccc(-c2ccc(C(=O)OC)nc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H18F3NO2/c1-3-14-4-6-15(7-5-14)18-12-13-19(21(27)28-2)26-20(18)16-8-10-17(11-9-16)22(23,24)25/h4-13H,3H2,1-2H3
InChIKeyHOCTYKSTLURCBQ-UHFFFAOYSA-N
MW385.39 g/mol
LogP5.78
Rot. Bonds4

About methyl 5-(4-ethylphenyl)-6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate

methyl 5-(4-ethylphenyl)-6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate (PubChem CID 59338835) has the molecular formula C22H18F3NO2 and a molecular weight of 385.39 g/mol. Its IUPAC name is methyl 5-(4-ethylphenyl)-6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-ethylphenyl)-6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate
PubChem CID59338835
Molecular FormulaC22H18F3NO2
Molecular Weight385.39 g/mol
Exact Mass385.13
IUPAC Namemethyl 5-(4-ethylphenyl)-6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate
SMILESCCc1ccc(-c2ccc(C(=O)OC)nc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H18F3NO2/c1-3-14-4-6-15(7-5-14)18-12-13-19(21(27)28-2)26-20(18)16-8-10-17(11-9-16)22(23,24)25/h4-13H,3H2,1-2H3
InChIKeyHOCTYKSTLURCBQ-UHFFFAOYSA-N
XLogP5.78
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.39
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-ethylphenyl)-6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate?
The IUPAC name of methyl 5-(4-ethylphenyl)-6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate (CID 59338835) is methyl 5-(4-ethylphenyl)-6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-(4-ethylphenyl)-6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-(4-ethylphenyl)-6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate is CCc1ccc(-c2ccc(C(=O)OC)nc2-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of methyl 5-(4-ethylphenyl)-6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate?
The InChIKey is HOCTYKSTLURCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO2/c1-3-14-4-6-15(7-5-14)18-12-13-19(21(27)28-2)26-20(18)16-8-10-17(11-9-16)22(23,24)25/h4-13H,3H2,1-2H3.
What are the key properties of methyl 5-(4-ethylphenyl)-6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate?
methyl 5-(4-ethylphenyl)-6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate has a molecular weight of 385.39 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-ethylphenyl)-6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 59338835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).