N-[[3-[1-(3-methoxyphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanamine

C26H31F3N6O2 — CID 25070936

About N-[[3-[1-(3-methoxyphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanamine

N-[[3-[1-(3-methoxyphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanamine (PubChem CID 25070936) has the molecular formula C26H31F3N6O2 and a molecular weight of 516.57 g/mol. Its IUPAC name is N-[[3-[1-(3-methoxyphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanamine.

Molecular Properties

• Compound Name: N-[[3-[1-(3-methoxyphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanamine
• PubChem CID: 25070936
• Molecular Formula: C26H31F3N6O2
• Molecular Weight: 516.57 g/mol
• Exact Mass: 516.25
• IUPAC Name: N-[[3-[1-(3-methoxyphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanamine
• SMILES: COc1cccc(C2(c3noc(CNCCN4CCN(c5ccc(C(F)(F)F)cn5)CC4)n3)CCC2)c1
• InChI: InChI=1S/C26H31F3N6O2/c1-36-21-5-2-4-19(16-21)25(8-3-9-25)24-32-23(37-33-24)18-30-10-11-34-12-14-35(15-13-34)22-7-6-20(17-31-22)26(27,28)29/h2,4-7,16-17,30H,3,8-15,18H2,1H3
• InChIKey: AVFPJZFCAGEMNU-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 79.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.57
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-[1-(3-methoxyphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanamine?

The IUPAC name of N-[[3-[1-(3-methoxyphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanamine (CID 25070936) is N-[[3-[1-(3-methoxyphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanamine.

What is the SMILES notation for N-[[3-[1-(3-methoxyphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanamine?

The canonical SMILES for N-[[3-[1-(3-methoxyphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanamine is COc1cccc(C2(c3noc(CNCCN4CCN(c5ccc(C(F)(F)F)cn5)CC4)n3)CCC2)c1.

What is the InChIKey of N-[[3-[1-(3-methoxyphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanamine?

The InChIKey is AVFPJZFCAGEMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N6O2/c1-36-21-5-2-4-19(16-21)25(8-3-9-25)24-32-23(37-33-24)18-30-10-11-34-12-14-35(15-13-34)22-7-6-20(17-31-22)26(27,28)29/h2,4-7,16-17,30H,3,8-15,18H2,1H3.

What are the key properties of N-[[3-[1-(3-methoxyphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanamine?

N-[[3-[1-(3-methoxyphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanamine has a molecular weight of 516.57 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[1-(3-methoxyphenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanamine is sourced from PubChem (CID 25070936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).