4-octyl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]piperazine-1-carboxylic acid

C25H32F3N3O3 — CID 161479329

About 4-octyl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]piperazine-1-carboxylic acid

4-octyl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]piperazine-1-carboxylic acid (PubChem CID 161479329) has the molecular formula C25H32F3N3O3 and a molecular weight of 479.54 g/mol. Its IUPAC name is 4-octyl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-octyl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]piperazine-1-carboxylic acid
• PubChem CID: 161479329
• Molecular Formula: C25H32F3N3O3
• Molecular Weight: 479.54 g/mol
• Exact Mass: 479.24
• IUPAC Name: 4-octyl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]piperazine-1-carboxylic acid
• SMILES: CCCCCCCCN1CCN(C(=O)O)C(c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)C1
• InChI: InChI=1S/C25H32F3N3O3/c1-2-3-4-5-6-7-14-30-15-16-31(24(32)33)22(18-30)19-8-11-21(12-9-19)34-23-13-10-20(17-29-23)25(26,27)28/h8-13,17,22H,2-7,14-16,18H2,1H3,(H,32,33)
• InChIKey: WEDLWTBVQFXHQK-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 65.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.54
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-octyl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]piperazine-1-carboxylic acid?

The IUPAC name of 4-octyl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]piperazine-1-carboxylic acid (CID 161479329) is 4-octyl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-octyl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-octyl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]piperazine-1-carboxylic acid is CCCCCCCCN1CCN(C(=O)O)C(c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)C1.

What is the InChIKey of 4-octyl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]piperazine-1-carboxylic acid?

The InChIKey is WEDLWTBVQFXHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N3O3/c1-2-3-4-5-6-7-14-30-15-16-31(24(32)33)22(18-30)19-8-11-21(12-9-19)34-23-13-10-20(17-29-23)25(26,27)28/h8-13,17,22H,2-7,14-16,18H2,1H3,(H,32,33).

What are the key properties of 4-octyl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]piperazine-1-carboxylic acid?

4-octyl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]piperazine-1-carboxylic acid has a molecular weight of 479.54 g/mol, XLogP of 6.59, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-octyl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 161479329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).