2-(2-methoxyethoxy)-1-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]ethanone

C25H27F3N4O4 — CID 46099841

About 2-(2-methoxyethoxy)-1-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]ethanone

2-(2-methoxyethoxy)-1-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]ethanone (PubChem CID 46099841) has the molecular formula C25H27F3N4O4 and a molecular weight of 504.51 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)-1-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(2-methoxyethoxy)-1-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]ethanone
• PubChem CID: 46099841
• Molecular Formula: C25H27F3N4O4
• Molecular Weight: 504.51 g/mol
• Exact Mass: 504.20
• IUPAC Name: 2-(2-methoxyethoxy)-1-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]ethanone
• SMILES: COCCOCC(=O)N1CCN(Cc2cccc(-c3noc(-c4cccc(C(F)(F)F)c4)n3)c2)CC1
• InChI: InChI=1S/C25H27F3N4O4/c1-34-12-13-35-17-22(33)32-10-8-31(9-11-32)16-18-4-2-5-19(14-18)23-29-24(36-30-23)20-6-3-7-21(15-20)25(26,27)28/h2-7,14-15H,8-13,16-17H2,1H3
• InChIKey: ZHKHYAQYTXTPPK-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 80.93 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.51
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxy)-1-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]ethanone?

The IUPAC name of 2-(2-methoxyethoxy)-1-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]ethanone (CID 46099841) is 2-(2-methoxyethoxy)-1-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-(2-methoxyethoxy)-1-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-(2-methoxyethoxy)-1-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]ethanone is COCCOCC(=O)N1CCN(Cc2cccc(-c3noc(-c4cccc(C(F)(F)F)c4)n3)c2)CC1.

What is the InChIKey of 2-(2-methoxyethoxy)-1-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]ethanone?

The InChIKey is ZHKHYAQYTXTPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O4/c1-34-12-13-35-17-22(33)32-10-8-31(9-11-32)16-18-4-2-5-19(14-18)23-29-24(36-30-23)20-6-3-7-21(15-20)25(26,27)28/h2-7,14-15H,8-13,16-17H2,1H3.

What are the key properties of 2-(2-methoxyethoxy)-1-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]ethanone?

2-(2-methoxyethoxy)-1-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]ethanone has a molecular weight of 504.51 g/mol, XLogP of 3.73, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methoxyethoxy)-1-[4-[[3-[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 46099841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).