[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]-[3-(trifluoromethyl)phenyl]methanone;2,2,2-trifluoroacetic acid

C29H34F6N2O4 — CID 87834411

About [8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]-[3-(trifluoromethyl)phenyl]methanone;2,2,2-trifluoroacetic acid

[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]-[3-(trifluoromethyl)phenyl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 87834411) has the molecular formula C29H34F6N2O4 and a molecular weight of 588.59 g/mol. Its IUPAC name is [8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]-[3-(trifluoromethyl)phenyl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]-[3-(trifluoromethyl)phenyl]methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 87834411
• Molecular Formula: C29H34F6N2O4
• Molecular Weight: 588.59 g/mol
• Exact Mass: 588.24
• IUPAC Name: [8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]-[3-(trifluoromethyl)phenyl]methanone;2,2,2-trifluoroacetic acid
• SMILES: CC(C)COc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1cccc(C(F)(F)F)c1)C2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H33F3N2O2.C2HF3O2/c1-20(2)18-34-24-9-4-3-6-22(24)17-31-13-10-26(11-14-31)12-15-32(19-26)25(33)21-7-5-8-23(16-21)27(28,29)30;3-2(4,5)1(6)7/h3-9,16,20H,10-15,17-19H2,1-2H3;(H,6,7)
• InChIKey: RCCLZXGCIQPQJF-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.59
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of [8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]-[3-(trifluoromethyl)phenyl]methanone;2,2,2-trifluoroacetic acid (CID 87834411) is [8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]-[3-(trifluoromethyl)phenyl]methanone;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for [8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]-[3-(trifluoromethyl)phenyl]methanone;2,2,2-trifluoroacetic acid is CC(C)COc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1cccc(C(F)(F)F)c1)C2.O=C(O)C(F)(F)F.

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

The InChIKey is RCCLZXGCIQPQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N2O2.C2HF3O2/c1-20(2)18-34-24-9-4-3-6-22(24)17-31-13-10-26(11-14-31)12-15-32(19-26)25(33)21-7-5-8-23(16-21)27(28,29)30;3-2(4,5)1(6)7/h3-9,16,20H,10-15,17-19H2,1-2H3;(H,6,7).

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

[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]-[3-(trifluoromethyl)phenyl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 588.59 g/mol, XLogP of 6.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]-[3-(trifluoromethyl)phenyl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87834411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).