2-[2-(2-azaspiro[3.3]heptan-2-yl)-4,6-bis(trifluoromethyl)phenyl]-N-(3-chloro-2,4-difluorophenyl)-N-methylacetamide

C23H19ClF8N2O — CID 171507108

About 2-[2-(2-azaspiro[3.3]heptan-2-yl)-4,6-bis(trifluoromethyl)phenyl]-N-(3-chloro-2,4-difluorophenyl)-N-methylacetamide

2-[2-(2-azaspiro[3.3]heptan-2-yl)-4,6-bis(trifluoromethyl)phenyl]-N-(3-chloro-2,4-difluorophenyl)-N-methylacetamide (PubChem CID 171507108) has the molecular formula C23H19ClF8N2O and a molecular weight of 526.86 g/mol. Its IUPAC name is 2-[2-(2-azaspiro[3.3]heptan-2-yl)-4,6-bis(trifluoromethyl)phenyl]-N-(3-chloro-2,4-difluorophenyl)-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[2-(2-azaspiro[3.3]heptan-2-yl)-4,6-bis(trifluoromethyl)phenyl]-N-(3-chloro-2,4-difluorophenyl)-N-methylacetamide
• PubChem CID: 171507108
• Molecular Formula: C23H19ClF8N2O
• Molecular Weight: 526.86 g/mol
• Exact Mass: 526.11
• IUPAC Name: 2-[2-(2-azaspiro[3.3]heptan-2-yl)-4,6-bis(trifluoromethyl)phenyl]-N-(3-chloro-2,4-difluorophenyl)-N-methylacetamide
• SMILES: CN(C(=O)Cc1c(N2CC3(CCC3)C2)cc(C(F)(F)F)cc1C(F)(F)F)c1ccc(F)c(Cl)c1F
• InChI: InChI=1S/C23H19ClF8N2O/c1-33(16-4-3-15(25)19(24)20(16)26)18(35)9-13-14(23(30,31)32)7-12(22(27,28)29)8-17(13)34-10-21(11-34)5-2-6-21/h3-4,7-8H,2,5-6,9-11H2,1H3
• InChIKey: JKXIMFKMMDJVJB-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 23.55 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.86
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-azaspiro[3.3]heptan-2-yl)-4,6-bis(trifluoromethyl)phenyl]-N-(3-chloro-2,4-difluorophenyl)-N-methylacetamide?

The IUPAC name of 2-[2-(2-azaspiro[3.3]heptan-2-yl)-4,6-bis(trifluoromethyl)phenyl]-N-(3-chloro-2,4-difluorophenyl)-N-methylacetamide (CID 171507108) is 2-[2-(2-azaspiro[3.3]heptan-2-yl)-4,6-bis(trifluoromethyl)phenyl]-N-(3-chloro-2,4-difluorophenyl)-N-methylacetamide.

What is the SMILES notation for 2-[2-(2-azaspiro[3.3]heptan-2-yl)-4,6-bis(trifluoromethyl)phenyl]-N-(3-chloro-2,4-difluorophenyl)-N-methylacetamide?

The canonical SMILES for 2-[2-(2-azaspiro[3.3]heptan-2-yl)-4,6-bis(trifluoromethyl)phenyl]-N-(3-chloro-2,4-difluorophenyl)-N-methylacetamide is CN(C(=O)Cc1c(N2CC3(CCC3)C2)cc(C(F)(F)F)cc1C(F)(F)F)c1ccc(F)c(Cl)c1F.

What is the InChIKey of 2-[2-(2-azaspiro[3.3]heptan-2-yl)-4,6-bis(trifluoromethyl)phenyl]-N-(3-chloro-2,4-difluorophenyl)-N-methylacetamide?

The InChIKey is JKXIMFKMMDJVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF8N2O/c1-33(16-4-3-15(25)19(24)20(16)26)18(35)9-13-14(23(30,31)32)7-12(22(27,28)29)8-17(13)34-10-21(11-34)5-2-6-21/h3-4,7-8H,2,5-6,9-11H2,1H3.

What are the key properties of 2-[2-(2-azaspiro[3.3]heptan-2-yl)-4,6-bis(trifluoromethyl)phenyl]-N-(3-chloro-2,4-difluorophenyl)-N-methylacetamide?

2-[2-(2-azaspiro[3.3]heptan-2-yl)-4,6-bis(trifluoromethyl)phenyl]-N-(3-chloro-2,4-difluorophenyl)-N-methylacetamide has a molecular weight of 526.86 g/mol, XLogP of 6.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-azaspiro[3.3]heptan-2-yl)-4,6-bis(trifluoromethyl)phenyl]-N-(3-chloro-2,4-difluorophenyl)-N-methylacetamide is sourced from PubChem (CID 171507108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).