[3-(4-ethylphenyl)-1,2-oxazol-5-yl]methyl 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate

C20H17F3N2O3 — CID 138465133

IUPAC[3-(4-ethylphenyl)-1,2-oxazol-5-yl]methyl 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCc1ccc(-c2cc(COC(=O)c3ccc(C(F)(F)F)nc3C)on2)cc1
InChIInChI=1S/C20H17F3N2O3/c1-3-13-4-6-14(7-5-13)17-10-15(28-25-17)11-27-19(26)16-8-9-18(20(21,22)23)24-12(16)2/h4-10H,3,11H2,1-2H3
InChIKeyKMXOSYXVWSWIGG-UHFFFAOYSA-N
MW390.36 g/mol
LogP4.98
Rot. Bonds5

About [3-(4-ethylphenyl)-1,2-oxazol-5-yl]methyl 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate

[3-(4-ethylphenyl)-1,2-oxazol-5-yl]methyl 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 138465133) has the molecular formula C20H17F3N2O3 and a molecular weight of 390.36 g/mol. Its IUPAC name is [3-(4-ethylphenyl)-1,2-oxazol-5-yl]methyl 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Name[3-(4-ethylphenyl)-1,2-oxazol-5-yl]methyl 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID138465133
Molecular FormulaC20H17F3N2O3
Molecular Weight390.36 g/mol
Exact Mass390.12
IUPAC Name[3-(4-ethylphenyl)-1,2-oxazol-5-yl]methyl 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCc1ccc(-c2cc(COC(=O)c3ccc(C(F)(F)F)nc3C)on2)cc1
InChIInChI=1S/C20H17F3N2O3/c1-3-13-4-6-14(7-5-13)17-10-15(28-25-17)11-27-19(26)16-8-9-18(20(21,22)23)24-12(16)2/h4-10H,3,11H2,1-2H3
InChIKeyKMXOSYXVWSWIGG-UHFFFAOYSA-N
XLogP4.98
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(4-ethylphenyl)-1,2-oxazol-5-yl]methyl 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of [3-(4-ethylphenyl)-1,2-oxazol-5-yl]methyl 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate (CID 138465133) is [3-(4-ethylphenyl)-1,2-oxazol-5-yl]methyl 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for [3-(4-ethylphenyl)-1,2-oxazol-5-yl]methyl 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for [3-(4-ethylphenyl)-1,2-oxazol-5-yl]methyl 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate is CCc1ccc(-c2cc(COC(=O)c3ccc(C(F)(F)F)nc3C)on2)cc1.
What is the InChIKey of [3-(4-ethylphenyl)-1,2-oxazol-5-yl]methyl 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is KMXOSYXVWSWIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O3/c1-3-13-4-6-14(7-5-13)17-10-15(28-25-17)11-27-19(26)16-8-9-18(20(21,22)23)24-12(16)2/h4-10H,3,11H2,1-2H3.
What are the key properties of [3-(4-ethylphenyl)-1,2-oxazol-5-yl]methyl 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate?
[3-(4-ethylphenyl)-1,2-oxazol-5-yl]methyl 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 390.36 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-ethylphenyl)-1,2-oxazol-5-yl]methyl 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 138465133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).