ethyl 5-[3-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]oxy]propyl]-1,2-oxazole-3-carboxylate

C17H15F3N4O5 — CID 162668207

About ethyl 5-[3-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]oxy]propyl]-1,2-oxazole-3-carboxylate

ethyl 5-[3-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]oxy]propyl]-1,2-oxazole-3-carboxylate (PubChem CID 162668207) has the molecular formula C17H15F3N4O5 and a molecular weight of 412.32 g/mol. Its IUPAC name is ethyl 5-[3-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]oxy]propyl]-1,2-oxazole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[3-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]oxy]propyl]-1,2-oxazole-3-carboxylate
• PubChem CID: 162668207
• Molecular Formula: C17H15F3N4O5
• Molecular Weight: 412.32 g/mol
• Exact Mass: 412.10
• IUPAC Name: ethyl 5-[3-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]oxy]propyl]-1,2-oxazole-3-carboxylate
• SMILES: CCOC(=O)c1cc(CCCOc2ccc(-c3noc(C(F)(F)F)n3)cn2)on1
• InChI: InChI=1S/C17H15F3N4O5/c1-2-26-15(25)12-8-11(28-23-12)4-3-7-27-13-6-5-10(9-21-13)14-22-16(29-24-14)17(18,19)20/h5-6,8-9H,2-4,7H2,1H3
• InChIKey: HUOFWBWKPUSWKZ-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 113.37 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.32
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]oxy]propyl]-1,2-oxazole-3-carboxylate?

The IUPAC name of ethyl 5-[3-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]oxy]propyl]-1,2-oxazole-3-carboxylate (CID 162668207) is ethyl 5-[3-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]oxy]propyl]-1,2-oxazole-3-carboxylate.

What is the SMILES notation for ethyl 5-[3-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]oxy]propyl]-1,2-oxazole-3-carboxylate?

The canonical SMILES for ethyl 5-[3-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]oxy]propyl]-1,2-oxazole-3-carboxylate is CCOC(=O)c1cc(CCCOc2ccc(-c3noc(C(F)(F)F)n3)cn2)on1.

What is the InChIKey of ethyl 5-[3-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]oxy]propyl]-1,2-oxazole-3-carboxylate?

The InChIKey is HUOFWBWKPUSWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O5/c1-2-26-15(25)12-8-11(28-23-12)4-3-7-27-13-6-5-10(9-21-13)14-22-16(29-24-14)17(18,19)20/h5-6,8-9H,2-4,7H2,1H3.

What are the key properties of ethyl 5-[3-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]oxy]propyl]-1,2-oxazole-3-carboxylate?

ethyl 5-[3-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]oxy]propyl]-1,2-oxazole-3-carboxylate has a molecular weight of 412.32 g/mol, XLogP of 3.33, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[3-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]oxy]propyl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 162668207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).