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

C29H36ClF3N4O3 — CID 166085207

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

2-chloro-4-[4-[2-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzaldehyde;N,N-dimethylmethanamine (PubChem CID 166085207) has the molecular formula C29H36ClF3N4O3 and a molecular weight of 581.08 g/mol. Its IUPAC name is 2-chloro-4-[4-[2-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzaldehyde;N,N-dimethylmethanamine.

Molecular Properties

• Compound Name: 2-chloro-4-[4-[2-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzaldehyde;N,N-dimethylmethanamine
• PubChem CID: 166085207
• Molecular Formula: C29H36ClF3N4O3
• Molecular Weight: 581.08 g/mol
• Exact Mass: 580.24
• IUPAC Name: 2-chloro-4-[4-[2-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzaldehyde;N,N-dimethylmethanamine
• SMILES: CN(C)C.O=Cc1ccc(N2CCN(C3CC4(C3)CN(C(=O)C(O)(c3ccccc3)C(F)(F)F)C4)CC2)cc1Cl
• InChI: InChI=1S/C26H27ClF3N3O3.C3H9N/c27-22-12-20(7-6-18(22)15-34)31-8-10-32(11-9-31)21-13-24(14-21)16-33(17-24)23(35)25(36,26(28,29)30)19-4-2-1-3-5-19;1-4(2)3/h1-7,12,15,21,36H,8-11,13-14,16-17H2;1-3H3
• InChIKey: MCGNUNWUECVGGN-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 67.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.08
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-chloro-4-[4-[2-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzaldehyde;N,N-dimethylmethanamine (CID 166085207) is 2-chloro-4-[4-[2-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzaldehyde;N,N-dimethylmethanamine.

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

The canonical SMILES for 2-chloro-4-[4-[2-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzaldehyde;N,N-dimethylmethanamine is CN(C)C.O=Cc1ccc(N2CCN(C3CC4(C3)CN(C(=O)C(O)(c3ccccc3)C(F)(F)F)C4)CC2)cc1Cl.

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

The InChIKey is MCGNUNWUECVGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF3N3O3.C3H9N/c27-22-12-20(7-6-18(22)15-34)31-8-10-32(11-9-31)21-13-24(14-21)16-33(17-24)23(35)25(36,26(28,29)30)19-4-2-1-3-5-19;1-4(2)3/h1-7,12,15,21,36H,8-11,13-14,16-17H2;1-3H3.

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

2-chloro-4-[4-[2-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzaldehyde;N,N-dimethylmethanamine has a molecular weight of 581.08 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[4-[2-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]benzaldehyde;N,N-dimethylmethanamine is sourced from PubChem (CID 166085207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).