[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate

C17H12F3N3O4 — CID 134012347

IUPAC[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
SMILESCc1nc(-c2ccc(OC(=O)c3ccc(OCC(F)(F)F)nc3)cc2)no1
InChIInChI=1S/C17H12F3N3O4/c1-10-22-15(23-27-10)11-2-5-13(6-3-11)26-16(24)12-4-7-14(21-8-12)25-9-17(18,19)20/h2-8H,9H2,1H3
InChIKeyWHUUUBMLLGKEJR-UHFFFAOYSA-N
MW379.29 g/mol
LogP3.60
Rot. Bonds5

About [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate

[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate (PubChem CID 134012347) has the molecular formula C17H12F3N3O4 and a molecular weight of 379.29 g/mol. Its IUPAC name is [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate.

Molecular Properties

Compound Name[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
PubChem CID134012347
Molecular FormulaC17H12F3N3O4
Molecular Weight379.29 g/mol
Exact Mass379.08
IUPAC Name[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
SMILESCc1nc(-c2ccc(OC(=O)c3ccc(OCC(F)(F)F)nc3)cc2)no1
InChIInChI=1S/C17H12F3N3O4/c1-10-22-15(23-27-10)11-2-5-13(6-3-11)26-16(24)12-4-7-14(21-8-12)25-9-17(18,19)20/h2-8H,9H2,1H3
InChIKeyWHUUUBMLLGKEJR-UHFFFAOYSA-N
XLogP3.60
TPSA87.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.29
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] acetate
CID 154709033
(2-amino-2-oxoethyl) 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
CID 46696653
N-methyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]acetamide
CID 47119130
6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide;hydrochloride
CID 165153609
(4-methylphenyl) 6-decoxypyridine-3-carboxylate
CID 20667991
5-(3-methyl-4-pyridinyl)-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-1,2,4-oxadiazole
CID 59556754
[[amino-[4-(trifluoromethoxy)phenyl]methylidene]amino] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
CID 2746140
N-ethyl-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 70972173
[4-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]phenyl] 6-butoxypyridine-3-carboxylate
CID 59900912
[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 5-acetamido-2-fluorobenzoate
CID 47571605
(4-methylphenyl) 2-(4-methylphenyl)pyrimidine-5-carboxylate
CID 23542854
(2,5-dioxopyrrolidin-1-yl) 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
CID 87557953

Frequently Asked Questions

What is the IUPAC name of [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?
The IUPAC name of [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate (CID 134012347) is [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate.
What is the SMILES notation for [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?
The canonical SMILES for [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate is Cc1nc(-c2ccc(OC(=O)c3ccc(OCC(F)(F)F)nc3)cc2)no1.
What is the InChIKey of [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?
The InChIKey is WHUUUBMLLGKEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O4/c1-10-22-15(23-27-10)11-2-5-13(6-3-11)26-16(24)12-4-7-14(21-8-12)25-9-17(18,19)20/h2-8H,9H2,1H3.
What are the key properties of [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?
[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate has a molecular weight of 379.29 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate is sourced from PubChem (CID 134012347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).