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

C27H28ClF3N2O3 — CID 166085058

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

2-chloro-4-[1-[2-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperidin-4-yl]benzaldehyde (PubChem CID 166085058) has the molecular formula C27H28ClF3N2O3 and a molecular weight of 520.98 g/mol. Its IUPAC name is 2-chloro-4-[1-[2-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperidin-4-yl]benzaldehyde.

Molecular Properties

• Compound Name: 2-chloro-4-[1-[2-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperidin-4-yl]benzaldehyde
• PubChem CID: 166085058
• Molecular Formula: C27H28ClF3N2O3
• Molecular Weight: 520.98 g/mol
• Exact Mass: 520.17
• IUPAC Name: 2-chloro-4-[1-[2-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperidin-4-yl]benzaldehyde
• SMILES: O=Cc1ccc(C2CCN(C3CC4(C3)CN(C(=O)C(O)(c3ccccc3)C(F)(F)F)C4)CC2)cc1Cl
• InChI: InChI=1S/C27H28ClF3N2O3/c28-23-12-19(6-7-20(23)15-34)18-8-10-32(11-9-18)22-13-25(14-22)16-33(17-25)24(35)26(36,27(29,30)31)21-4-2-1-3-5-21/h1-7,12,15,18,22,36H,8-11,13-14,16-17H2
• InChIKey: BOYMPLRMGTUEGZ-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.98
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-chloro-4-[1-[2-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperidin-4-yl]benzaldehyde (CID 166085058) is 2-chloro-4-[1-[2-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperidin-4-yl]benzaldehyde.

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

The canonical SMILES for 2-chloro-4-[1-[2-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperidin-4-yl]benzaldehyde is O=Cc1ccc(C2CCN(C3CC4(C3)CN(C(=O)C(O)(c3ccccc3)C(F)(F)F)C4)CC2)cc1Cl.

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

The InChIKey is BOYMPLRMGTUEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N2O3/c28-23-12-19(6-7-20(23)15-34)18-8-10-32(11-9-18)22-13-25(14-22)16-33(17-25)24(35)26(36,27(29,30)31)21-4-2-1-3-5-21/h1-7,12,15,18,22,36H,8-11,13-14,16-17H2.

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

2-chloro-4-[1-[2-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperidin-4-yl]benzaldehyde has a molecular weight of 520.98 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[1-[2-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperidin-4-yl]benzaldehyde is sourced from PubChem (CID 166085058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).