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

C27H33F3N6O2 — CID 25071561

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

N-[[3-[1-(4-methoxyphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanamine (PubChem CID 25071561) has the molecular formula C27H33F3N6O2 and a molecular weight of 530.60 g/mol. Its IUPAC name is N-[[3-[1-(4-methoxyphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanamine.

Molecular Properties

• Compound Name: N-[[3-[1-(4-methoxyphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanamine
• PubChem CID: 25071561
• Molecular Formula: C27H33F3N6O2
• Molecular Weight: 530.60 g/mol
• Exact Mass: 530.26
• IUPAC Name: N-[[3-[1-(4-methoxyphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanamine
• SMILES: COc1ccc(C2(c3noc(CNCCN4CCN(c5ccc(C(F)(F)F)cn5)CC4)n3)CCCC2)cc1
• InChI: InChI=1S/C27H33F3N6O2/c1-37-22-7-4-20(5-8-22)26(10-2-3-11-26)25-33-24(38-34-25)19-31-12-13-35-14-16-36(17-15-35)23-9-6-21(18-32-23)27(28,29)30/h4-9,18,31H,2-3,10-17,19H2,1H3
• InChIKey: STDQJELDUKMZMN-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 79.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.60
LogP ≤ 5	4.26
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-(4-methoxyphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanamine?

The IUPAC name of N-[[3-[1-(4-methoxyphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanamine (CID 25071561) is N-[[3-[1-(4-methoxyphenyl)cyclopentyl]-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-(4-methoxyphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanamine?

The canonical SMILES for N-[[3-[1-(4-methoxyphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanamine is COc1ccc(C2(c3noc(CNCCN4CCN(c5ccc(C(F)(F)F)cn5)CC4)n3)CCCC2)cc1.

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

The InChIKey is STDQJELDUKMZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N6O2/c1-37-22-7-4-20(5-8-22)26(10-2-3-11-26)25-33-24(38-34-25)19-31-12-13-35-14-16-36(17-15-35)23-9-6-21(18-32-23)27(28,29)30/h4-9,18,31H,2-3,10-17,19H2,1H3.

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

N-[[3-[1-(4-methoxyphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanamine has a molecular weight of 530.60 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[1-(4-methoxyphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanamine is sourced from PubChem (CID 25071561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).