2,6-difluoro-4-[4-[2-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzaldehyde

C26H26F5N3O3 — CID 166085380

About 2,6-difluoro-4-[4-[2-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzaldehyde

2,6-difluoro-4-[4-[2-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzaldehyde (PubChem CID 166085380) has the molecular formula C26H26F5N3O3 and a molecular weight of 523.50 g/mol. Its IUPAC name is 2,6-difluoro-4-[4-[2-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzaldehyde.

Molecular Properties

• Compound Name: 2,6-difluoro-4-[4-[2-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzaldehyde
• PubChem CID: 166085380
• Molecular Formula: C26H26F5N3O3
• Molecular Weight: 523.50 g/mol
• Exact Mass: 523.19
• IUPAC Name: 2,6-difluoro-4-[4-[2-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzaldehyde
• SMILES: O=Cc1c(F)cc(N2CCN(C3CC4(C3)CN(C(=O)C(O)(c3ccccc3)C(F)(F)F)C4)CC2)cc1F
• InChI: InChI=1S/C26H26F5N3O3/c27-21-10-18(11-22(28)20(21)14-35)32-6-8-33(9-7-32)19-12-24(13-19)15-34(16-24)23(36)25(37,26(29,30)31)17-4-2-1-3-5-17/h1-5,10-11,14,19,37H,6-9,12-13,15-16H2
• InChIKey: ZRWLARLEBKEJJE-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.50
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[4-[2-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzaldehyde?

The IUPAC name of 2,6-difluoro-4-[4-[2-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzaldehyde (CID 166085380) is 2,6-difluoro-4-[4-[2-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzaldehyde.

What is the SMILES notation for 2,6-difluoro-4-[4-[2-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzaldehyde?

The canonical SMILES for 2,6-difluoro-4-[4-[2-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzaldehyde is O=Cc1c(F)cc(N2CCN(C3CC4(C3)CN(C(=O)C(O)(c3ccccc3)C(F)(F)F)C4)CC2)cc1F.

What is the InChIKey of 2,6-difluoro-4-[4-[2-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzaldehyde?

The InChIKey is ZRWLARLEBKEJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F5N3O3/c27-21-10-18(11-22(28)20(21)14-35)32-6-8-33(9-7-32)19-12-24(13-19)15-34(16-24)23(36)25(37,26(29,30)31)17-4-2-1-3-5-17/h1-5,10-11,14,19,37H,6-9,12-13,15-16H2.

What are the key properties of 2,6-difluoro-4-[4-[2-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzaldehyde?

2,6-difluoro-4-[4-[2-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzaldehyde has a molecular weight of 523.50 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluoro-4-[4-[2-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzaldehyde is sourced from PubChem (CID 166085380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).