2-(3,5-dimethylphenyl)-1-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid

C31H41F3N2O4 — CID 69438508

About 2-(3,5-dimethylphenyl)-1-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid

2-(3,5-dimethylphenyl)-1-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 69438508) has the molecular formula C31H41F3N2O4 and a molecular weight of 562.67 g/mol. Its IUPAC name is 2-(3,5-dimethylphenyl)-1-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-(3,5-dimethylphenyl)-1-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 69438508
• Molecular Formula: C31H41F3N2O4
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.30
• IUPAC Name: 2-(3,5-dimethylphenyl)-1-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(C)cc(CC(=O)N2CCC3(CCN(Cc4ccccc4OCC(C)C)CC3)C2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H40N2O2.C2HF3O2/c1-22(2)20-33-27-8-6-5-7-26(27)19-30-12-9-29(10-13-30)11-14-31(21-29)28(32)18-25-16-23(3)15-24(4)17-25;3-2(4,5)1(6)7/h5-8,15-17,22H,9-14,18-21H2,1-4H3;(H,6,7)
• InChIKey: IUDUHEDEYJKGSI-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenyl)-1-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-(3,5-dimethylphenyl)-1-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid (CID 69438508) is 2-(3,5-dimethylphenyl)-1-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-(3,5-dimethylphenyl)-1-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-(3,5-dimethylphenyl)-1-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid is Cc1cc(C)cc(CC(=O)N2CCC3(CCN(Cc4ccccc4OCC(C)C)CC3)C2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-(3,5-dimethylphenyl)-1-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid?

The InChIKey is IUDUHEDEYJKGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O2.C2HF3O2/c1-22(2)20-33-27-8-6-5-7-26(27)19-30-12-9-29(10-13-30)11-14-31(21-29)28(32)18-25-16-23(3)15-24(4)17-25;3-2(4,5)1(6)7/h5-8,15-17,22H,9-14,18-21H2,1-4H3;(H,6,7).

What are the key properties of 2-(3,5-dimethylphenyl)-1-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid?

2-(3,5-dimethylphenyl)-1-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 562.67 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dimethylphenyl)-1-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69438508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).