[3-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate

C17H12F3N3O4 — CID 140530178

IUPAC[3-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate
SMILESCCOc1ccc(-c2nnc(-c3cccnc3OC(=O)C(F)(F)F)o2)cc1
InChIInChI=1S/C17H12F3N3O4/c1-2-25-11-7-5-10(6-8-11)13-22-23-15(26-13)12-4-3-9-21-14(12)27-16(24)17(18,19)20/h3-9H,2H2,1H3
InChIKeyXACMWYPRRDWDFI-UHFFFAOYSA-N
MW379.29 g/mol
LogP3.66
Rot. Bonds5

About [3-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate

[3-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate (PubChem CID 140530178) has the molecular formula C17H12F3N3O4 and a molecular weight of 379.29 g/mol. Its IUPAC name is [3-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate
PubChem CID140530178
Molecular FormulaC17H12F3N3O4
Molecular Weight379.29 g/mol
Exact Mass379.08
IUPAC Name[3-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate
SMILESCCOc1ccc(-c2nnc(-c3cccnc3OC(=O)C(F)(F)F)o2)cc1
InChIInChI=1S/C17H12F3N3O4/c1-2-25-11-7-5-10(6-8-11)13-22-23-15(26-13)12-4-3-9-21-14(12)27-16(24)17(18,19)20/h3-9H,2H2,1H3
InChIKeyXACMWYPRRDWDFI-UHFFFAOYSA-N
XLogP3.66
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 ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [3-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

5-[5-[(Phenylmethyl)thio]-1,3,4-oxadiazol-2-yl]-2-(2,2,2-trifluoroethoxy)pyridine
CID 2746462
4-[5-(4-Ethoxy-phenyl)-[1,3,4]oxadiazol-2-yl]-pyridine
CID 647166
4-[5-(4-Isobutoxy-phenyl)-[1,3,4]oxadiazol-2-yl]-pyridine
CID 647974
3-[5-(3,4-Dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]pyridine
CID 750773
3-Pyridinecarboxylic acid [4-[heptoxy(oxo)methyl]phenyl] ester
CID 4457075
4-(Methoxycarbonyl)phenyl nicotinate
CID 797304
4-[5-(4-Propoxy-phenyl)-[1,3,4]oxadiazol-2-yl]-pyridine
CID 647581
4-(Isopropoxycarbonyl)phenyl nicotinate
CID 881081
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 2-ethoxypyridine-3-carboxylate
CID 2086763
4-(Butoxycarbonyl)phenyl nicotinate
CID 3239439
2-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)-5-(pyridin-3-yl)-1,3,4-oxadiazole
CID 25010002
4-[5-(4-Butoxy-phenyl)-[1,3,4]oxadiazol-2-yl]-pyridine
CID 652370

Frequently Asked Questions

What is the IUPAC name of [3-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate (CID 140530178) is [3-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate is CCOc1ccc(-c2nnc(-c3cccnc3OC(=O)C(F)(F)F)o2)cc1.
What is the InChIKey of [3-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate?
The InChIKey is XACMWYPRRDWDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O4/c1-2-25-11-7-5-10(6-8-11)13-22-23-15(26-13)12-4-3-9-21-14(12)27-16(24)17(18,19)20/h3-9H,2H2,1H3.
What are the key properties of [3-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate?
[3-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate has a molecular weight of 379.29 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140530178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).