ethyl 3-[2-(trifluoromethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C24H32F3N3O2 — CID 58758575

About ethyl 3-[2-(trifluoromethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

ethyl 3-[2-(trifluoromethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 58758575) has the molecular formula C24H32F3N3O2 and a molecular weight of 451.53 g/mol. Its IUPAC name is ethyl 3-[2-(trifluoromethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[2-(trifluoromethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 58758575
• Molecular Formula: C24H32F3N3O2
• Molecular Weight: 451.53 g/mol
• Exact Mass: 451.24
• IUPAC Name: ethyl 3-[2-(trifluoromethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CCOC(=O)N1C2CCC1CC(N1CCC3(CC1)CN(C(F)(F)F)Cc1ccccc13)C2
• InChI: InChI=1S/C24H32F3N3O2/c1-2-32-22(31)30-18-7-8-19(30)14-20(13-18)28-11-9-23(10-12-28)16-29(24(25,26)27)15-17-5-3-4-6-21(17)23/h3-6,18-20H,2,7-16H2,1H3
• InChIKey: BWXQQHOSCFOJNB-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 36.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.53
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(trifluoromethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of ethyl 3-[2-(trifluoromethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 58758575) is ethyl 3-[2-(trifluoromethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for ethyl 3-[2-(trifluoromethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for ethyl 3-[2-(trifluoromethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)N1C2CCC1CC(N1CCC3(CC1)CN(C(F)(F)F)Cc1ccccc13)C2.

What is the InChIKey of ethyl 3-[2-(trifluoromethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is BWXQQHOSCFOJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N3O2/c1-2-32-22(31)30-18-7-8-19(30)14-20(13-18)28-11-9-23(10-12-28)16-29(24(25,26)27)15-17-5-3-4-6-21(17)23/h3-6,18-20H,2,7-16H2,1H3.

What are the key properties of ethyl 3-[2-(trifluoromethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

ethyl 3-[2-(trifluoromethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 451.53 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-(trifluoromethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 58758575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).