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

C26H30ClF3N6O — CID 25072185

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

N-[[3-[1-(3-chlorophenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanamine (PubChem CID 25072185) has the molecular formula C26H30ClF3N6O and a molecular weight of 535.01 g/mol. Its IUPAC name is N-[[3-[1-(3-chlorophenyl)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-(3-chlorophenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanamine
• PubChem CID: 25072185
• Molecular Formula: C26H30ClF3N6O
• Molecular Weight: 535.01 g/mol
• Exact Mass: 534.21
• IUPAC Name: N-[[3-[1-(3-chlorophenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanamine
• SMILES: FC(F)(F)c1ccc(N2CCN(CCNCc3nc(C4(c5cccc(Cl)c5)CCCC4)no3)CC2)nc1
• InChI: InChI=1S/C26H30ClF3N6O/c27-21-5-3-4-19(16-21)25(8-1-2-9-25)24-33-23(37-34-24)18-31-10-11-35-12-14-36(15-13-35)22-7-6-20(17-32-22)26(28,29)30/h3-7,16-17,31H,1-2,8-15,18H2
• InChIKey: JYBSOBRNROBNHG-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 70.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.01
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
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 N-[[3-[1-(3-chlorophenyl)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-(3-chlorophenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanamine (CID 25072185) is N-[[3-[1-(3-chlorophenyl)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-(3-chlorophenyl)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-(3-chlorophenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanamine is FC(F)(F)c1ccc(N2CCN(CCNCc3nc(C4(c5cccc(Cl)c5)CCCC4)no3)CC2)nc1.

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

The InChIKey is JYBSOBRNROBNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClF3N6O/c27-21-5-3-4-19(16-21)25(8-1-2-9-25)24-33-23(37-34-24)18-31-10-11-35-12-14-36(15-13-35)22-7-6-20(17-32-22)26(28,29)30/h3-7,16-17,31H,1-2,8-15,18H2.

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

N-[[3-[1-(3-chlorophenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanamine has a molecular weight of 535.01 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[1-(3-chlorophenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanamine is sourced from PubChem (CID 25072185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).