1-[[4-[4-[2-(2-fluoro-2-methylpropoxy)ethyl]piperazin-1-yl]oxan-4-yl]methyl-[6-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol

C25H40F4N4O3 — CID 139471289

About 1-[[4-[4-[2-(2-fluoro-2-methylpropoxy)ethyl]piperazin-1-yl]oxan-4-yl]methyl-[6-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol

1-[[4-[4-[2-(2-fluoro-2-methylpropoxy)ethyl]piperazin-1-yl]oxan-4-yl]methyl-[6-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol (PubChem CID 139471289) has the molecular formula C25H40F4N4O3 and a molecular weight of 520.61 g/mol. Its IUPAC name is 1-[[4-[4-[2-(2-fluoro-2-methylpropoxy)ethyl]piperazin-1-yl]oxan-4-yl]methyl-[6-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol.

Molecular Properties

• Compound Name: 1-[[4-[4-[2-(2-fluoro-2-methylpropoxy)ethyl]piperazin-1-yl]oxan-4-yl]methyl-[6-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol
• PubChem CID: 139471289
• Molecular Formula: C25H40F4N4O3
• Molecular Weight: 520.61 g/mol
• Exact Mass: 520.30
• IUPAC Name: 1-[[4-[4-[2-(2-fluoro-2-methylpropoxy)ethyl]piperazin-1-yl]oxan-4-yl]methyl-[6-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol
• SMILES: CCC(O)N(CC1(N2CCN(CCOCC(C)(C)F)CC2)CCOCC1)c1cccc(C(F)(F)F)n1
• InChI: InChI=1S/C25H40F4N4O3/c1-4-22(34)33(21-7-5-6-20(30-21)25(27,28)29)18-24(8-15-35-16-9-24)32-12-10-31(11-13-32)14-17-36-19-23(2,3)26/h5-7,22,34H,4,8-19H2,1-3H3
• InChIKey: ICFKDPLVZXPHOR-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 61.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-[2-(2-fluoro-2-methylpropoxy)ethyl]piperazin-1-yl]oxan-4-yl]methyl-[6-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol?

The IUPAC name of 1-[[4-[4-[2-(2-fluoro-2-methylpropoxy)ethyl]piperazin-1-yl]oxan-4-yl]methyl-[6-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol (CID 139471289) is 1-[[4-[4-[2-(2-fluoro-2-methylpropoxy)ethyl]piperazin-1-yl]oxan-4-yl]methyl-[6-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol.

What is the SMILES notation for 1-[[4-[4-[2-(2-fluoro-2-methylpropoxy)ethyl]piperazin-1-yl]oxan-4-yl]methyl-[6-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol?

The canonical SMILES for 1-[[4-[4-[2-(2-fluoro-2-methylpropoxy)ethyl]piperazin-1-yl]oxan-4-yl]methyl-[6-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol is CCC(O)N(CC1(N2CCN(CCOCC(C)(C)F)CC2)CCOCC1)c1cccc(C(F)(F)F)n1.

What is the InChIKey of 1-[[4-[4-[2-(2-fluoro-2-methylpropoxy)ethyl]piperazin-1-yl]oxan-4-yl]methyl-[6-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol?

The InChIKey is ICFKDPLVZXPHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40F4N4O3/c1-4-22(34)33(21-7-5-6-20(30-21)25(27,28)29)18-24(8-15-35-16-9-24)32-12-10-31(11-13-32)14-17-36-19-23(2,3)26/h5-7,22,34H,4,8-19H2,1-3H3.

What are the key properties of 1-[[4-[4-[2-(2-fluoro-2-methylpropoxy)ethyl]piperazin-1-yl]oxan-4-yl]methyl-[6-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol?

1-[[4-[4-[2-(2-fluoro-2-methylpropoxy)ethyl]piperazin-1-yl]oxan-4-yl]methyl-[6-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol has a molecular weight of 520.61 g/mol, XLogP of 3.57, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[4-[2-(2-fluoro-2-methylpropoxy)ethyl]piperazin-1-yl]oxan-4-yl]methyl-[6-(trifluoromethyl)-2-pyridinyl]amino]propan-1-ol is sourced from PubChem (CID 139471289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).