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

C29H35F5N2O4 — CID 69437623

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

2-(2,5-difluorophenyl)-1-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 69437623) has the molecular formula C29H35F5N2O4 and a molecular weight of 570.60 g/mol. Its IUPAC name is 2-(2,5-difluorophenyl)-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-(2,5-difluorophenyl)-1-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 69437623
• Molecular Formula: C29H35F5N2O4
• Molecular Weight: 570.60 g/mol
• Exact Mass: 570.25
• IUPAC Name: 2-(2,5-difluorophenyl)-1-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid
• SMILES: CC(C)COc1ccccc1CN1CCC2(CC1)CCN(C(=O)Cc1cc(F)ccc1F)C2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H34F2N2O2.C2HF3O2/c1-20(2)18-33-25-6-4-3-5-21(25)17-30-12-9-27(10-13-30)11-14-31(19-27)26(32)16-22-15-23(28)7-8-24(22)29;3-2(4,5)1(6)7/h3-8,15,20H,9-14,16-19H2,1-2H3;(H,6,7)
• InChIKey: KLCYDRPBKGIDOB-UHFFFAOYSA-N
• XLogP: 5.69
• 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	570.60
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-difluorophenyl)-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-(2,5-difluorophenyl)-1-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid (CID 69437623) is 2-(2,5-difluorophenyl)-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-(2,5-difluorophenyl)-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-(2,5-difluorophenyl)-1-[8-[[2-(2-methylpropoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid is CC(C)COc1ccccc1CN1CCC2(CC1)CCN(C(=O)Cc1cc(F)ccc1F)C2.O=C(O)C(F)(F)F.

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

The InChIKey is KLCYDRPBKGIDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N2O2.C2HF3O2/c1-20(2)18-33-25-6-4-3-5-21(25)17-30-12-9-27(10-13-30)11-14-31(19-27)26(32)16-22-15-23(28)7-8-24(22)29;3-2(4,5)1(6)7/h3-8,15,20H,9-14,16-19H2,1-2H3;(H,6,7).

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

2-(2,5-difluorophenyl)-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 570.60 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,5-difluorophenyl)-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 69437623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).