N-[[5-[2-(5-cyano-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-methyl-3-(trifluoromethyl)phenyl]methyl]formamide

C25H25F3N4O3 — CID 168997772

About N-[[5-[2-(5-cyano-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-methyl-3-(trifluoromethyl)phenyl]methyl]formamide

N-[[5-[2-(5-cyano-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-methyl-3-(trifluoromethyl)phenyl]methyl]formamide (PubChem CID 168997772) has the molecular formula C25H25F3N4O3 and a molecular weight of 486.49 g/mol. Its IUPAC name is N-[[5-[2-(5-cyano-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-methyl-3-(trifluoromethyl)phenyl]methyl]formamide.

Molecular Properties

• Compound Name: N-[[5-[2-(5-cyano-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-methyl-3-(trifluoromethyl)phenyl]methyl]formamide
• PubChem CID: 168997772
• Molecular Formula: C25H25F3N4O3
• Molecular Weight: 486.49 g/mol
• Exact Mass: 486.19
• IUPAC Name: N-[[5-[2-(5-cyano-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-methyl-3-(trifluoromethyl)phenyl]methyl]formamide
• SMILES: Cc1c(CNC=O)cc(OCCN2CCC3(CC2)C(=O)Nc2ccc(C#N)cc23)cc1C(F)(F)F
• InChI: InChI=1S/C25H25F3N4O3/c1-16-18(14-30-15-33)11-19(12-20(16)25(26,27)28)35-9-8-32-6-4-24(5-7-32)21-10-17(13-29)2-3-22(21)31-23(24)34/h2-3,10-12,15H,4-9,14H2,1H3,(H,30,33)(H,31,34)
• InChIKey: HVZXDKFVCPUCPO-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 94.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.49
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
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 N-[[5-[2-(5-cyano-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-methyl-3-(trifluoromethyl)phenyl]methyl]formamide?

The IUPAC name of N-[[5-[2-(5-cyano-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-methyl-3-(trifluoromethyl)phenyl]methyl]formamide (CID 168997772) is N-[[5-[2-(5-cyano-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-methyl-3-(trifluoromethyl)phenyl]methyl]formamide.

What is the SMILES notation for N-[[5-[2-(5-cyano-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-methyl-3-(trifluoromethyl)phenyl]methyl]formamide?

The canonical SMILES for N-[[5-[2-(5-cyano-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-methyl-3-(trifluoromethyl)phenyl]methyl]formamide is Cc1c(CNC=O)cc(OCCN2CCC3(CC2)C(=O)Nc2ccc(C#N)cc23)cc1C(F)(F)F.

What is the InChIKey of N-[[5-[2-(5-cyano-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-methyl-3-(trifluoromethyl)phenyl]methyl]formamide?

The InChIKey is HVZXDKFVCPUCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O3/c1-16-18(14-30-15-33)11-19(12-20(16)25(26,27)28)35-9-8-32-6-4-24(5-7-32)21-10-17(13-29)2-3-22(21)31-23(24)34/h2-3,10-12,15H,4-9,14H2,1H3,(H,30,33)(H,31,34).

What are the key properties of N-[[5-[2-(5-cyano-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-methyl-3-(trifluoromethyl)phenyl]methyl]formamide?

N-[[5-[2-(5-cyano-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-methyl-3-(trifluoromethyl)phenyl]methyl]formamide has a molecular weight of 486.49 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2-(5-cyano-2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)ethoxy]-2-methyl-3-(trifluoromethyl)phenyl]methyl]formamide is sourced from PubChem (CID 168997772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).