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

C28H35F3N6O3 — CID 25069966

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

N-[[3-[1-(3,4-dimethoxyphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanamine (PubChem CID 25069966) has the molecular formula C28H35F3N6O3 and a molecular weight of 560.62 g/mol. Its IUPAC name is N-[[3-[1-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanamine
• PubChem CID: 25069966
• Molecular Formula: C28H35F3N6O3
• Molecular Weight: 560.62 g/mol
• Exact Mass: 560.27
• IUPAC Name: N-[[3-[1-(3,4-dimethoxyphenyl)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)cc1OC
• InChI: InChI=1S/C28H35F3N6O3/c1-38-22-7-5-20(17-23(22)39-2)27(9-3-4-10-27)26-34-25(40-35-26)19-32-11-12-36-13-15-37(16-14-36)24-8-6-21(18-33-24)28(29,30)31/h5-8,17-18,32H,3-4,9-16,19H2,1-2H3
• InChIKey: YWYRWQZQZDWQSB-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 88.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.62
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
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 N-[[3-[1-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanamine (CID 25069966) is N-[[3-[1-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)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)cc1OC.

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

The InChIKey is YWYRWQZQZDWQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N6O3/c1-38-22-7-5-20(17-23(22)39-2)27(9-3-4-10-27)26-34-25(40-35-26)19-32-11-12-36-13-15-37(16-14-36)24-8-6-21(18-33-24)28(29,30)31/h5-8,17-18,32H,3-4,9-16,19H2,1-2H3.

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

N-[[3-[1-(3,4-dimethoxyphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanamine has a molecular weight of 560.62 g/mol, XLogP of 4.27, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[1-(3,4-dimethoxyphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanamine is sourced from PubChem (CID 25069966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).