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

C18H14F3N3O4 — CID 140530157

IUPAC[3-[5-(4-propoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate
SMILESCCCOc1ccc(-c2nnc(-c3cccnc3OC(=O)C(F)(F)F)o2)cc1
InChIInChI=1S/C18H14F3N3O4/c1-2-10-26-12-7-5-11(6-8-12)14-23-24-16(27-14)13-4-3-9-22-15(13)28-17(25)18(19,20)21/h3-9H,2,10H2,1H3
InChIKeyZSUGMOSAZMCEQL-UHFFFAOYSA-N
MW393.32 g/mol
LogP4.06
Rot. Bonds6

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

[3-[5-(4-propoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate (PubChem CID 140530157) has the molecular formula C18H14F3N3O4 and a molecular weight of 393.32 g/mol. Its IUPAC name is [3-[5-(4-propoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-[5-(4-propoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate
PubChem CID140530157
Molecular FormulaC18H14F3N3O4
Molecular Weight393.32 g/mol
Exact Mass393.09
IUPAC Name[3-[5-(4-propoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate
SMILESCCCOc1ccc(-c2nnc(-c3cccnc3OC(=O)C(F)(F)F)o2)cc1
InChIInChI=1S/C18H14F3N3O4/c1-2-10-26-12-7-5-11(6-8-12)14-23-24-16(27-14)13-4-3-9-22-15(13)28-17(25)18(19,20)21/h3-9H,2,10H2,1H3
InChIKeyZSUGMOSAZMCEQL-UHFFFAOYSA-N
XLogP4.06
TPSA87.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.32
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[5-(4-propoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-[5-(4-propoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate (CID 140530157) is [3-[5-(4-propoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-[5-(4-propoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-[5-(4-propoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate is CCCOc1ccc(-c2nnc(-c3cccnc3OC(=O)C(F)(F)F)o2)cc1.
What is the InChIKey of [3-[5-(4-propoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate?
The InChIKey is ZSUGMOSAZMCEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O4/c1-2-10-26-12-7-5-11(6-8-12)14-23-24-16(27-14)13-4-3-9-22-15(13)28-17(25)18(19,20)21/h3-9H,2,10H2,1H3.
What are the key properties of [3-[5-(4-propoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate?
[3-[5-(4-propoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate has a molecular weight of 393.32 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(4-propoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140530157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).