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

C28H34ClF3N4O3 — CID 166085244

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

2-chloro-4-[[1-[2-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]azetidin-3-yl]amino]benzaldehyde;N,N-dimethylmethanamine (PubChem CID 166085244) has the molecular formula C28H34ClF3N4O3 and a molecular weight of 567.05 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]azetidin-3-yl]amino]benzaldehyde;N,N-dimethylmethanamine.

Molecular Properties

• Compound Name: 2-chloro-4-[[1-[2-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]azetidin-3-yl]amino]benzaldehyde;N,N-dimethylmethanamine
• PubChem CID: 166085244
• Molecular Formula: C28H34ClF3N4O3
• Molecular Weight: 567.05 g/mol
• Exact Mass: 566.23
• IUPAC Name: 2-chloro-4-[[1-[2-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]azetidin-3-yl]amino]benzaldehyde;N,N-dimethylmethanamine
• SMILES: CN(C)C.O=Cc1ccc(NC2CN(C3CC4(C3)CN(C(=O)C(O)(c3ccccc3)C(F)(F)F)C4)C2)cc1Cl
• InChI: InChI=1S/C25H25ClF3N3O3.C3H9N/c26-21-8-18(7-6-16(21)13-33)30-19-11-31(12-19)20-9-23(10-20)14-32(15-23)22(34)24(35,25(27,28)29)17-4-2-1-3-5-17;1-4(2)3/h1-8,13,19-20,30,35H,9-12,14-15H2;1-3H3
• InChIKey: GOSDMEMFZQNASL-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 76.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.05
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
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-[[1-[2-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]azetidin-3-yl]amino]benzaldehyde;N,N-dimethylmethanamine?

The IUPAC name of 2-chloro-4-[[1-[2-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]azetidin-3-yl]amino]benzaldehyde;N,N-dimethylmethanamine (CID 166085244) is 2-chloro-4-[[1-[2-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]azetidin-3-yl]amino]benzaldehyde;N,N-dimethylmethanamine.

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]azetidin-3-yl]amino]benzaldehyde;N,N-dimethylmethanamine?

The canonical SMILES for 2-chloro-4-[[1-[2-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]azetidin-3-yl]amino]benzaldehyde;N,N-dimethylmethanamine is CN(C)C.O=Cc1ccc(NC2CN(C3CC4(C3)CN(C(=O)C(O)(c3ccccc3)C(F)(F)F)C4)C2)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]azetidin-3-yl]amino]benzaldehyde;N,N-dimethylmethanamine?

The InChIKey is GOSDMEMFZQNASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N3O3.C3H9N/c26-21-8-18(7-6-16(21)13-33)30-19-11-31(12-19)20-9-23(10-20)14-32(15-23)22(34)24(35,25(27,28)29)17-4-2-1-3-5-17;1-4(2)3/h1-8,13,19-20,30,35H,9-12,14-15H2;1-3H3.

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]azetidin-3-yl]amino]benzaldehyde;N,N-dimethylmethanamine?

2-chloro-4-[[1-[2-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)-2-azaspiro[3.3]heptan-6-yl]azetidin-3-yl]amino]benzaldehyde;N,N-dimethylmethanamine has a molecular weight of 567.05 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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]azetidin-3-yl]amino]benzaldehyde;N,N-dimethylmethanamine is sourced from PubChem (CID 166085244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).