2-[4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-N,N-diethylacetamide;2,2,2-trifluoroacetic acid

C33H49F3N4O6 — CID 159728959

About 2-[4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-N,N-diethylacetamide;2,2,2-trifluoroacetic acid

2-[4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-N,N-diethylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 159728959) has the molecular formula C33H49F3N4O6 and a molecular weight of 654.77 g/mol. Its IUPAC name is 2-[4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-N,N-diethylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-N,N-diethylacetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 159728959
• Molecular Formula: C33H49F3N4O6
• Molecular Weight: 654.77 g/mol
• Exact Mass: 654.36
• IUPAC Name: 2-[4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-N,N-diethylacetamide;2,2,2-trifluoroacetic acid
• SMILES: CCCCC1N(CC(=O)N(CC)CC)C(=O)OC12CCN(C1CCN(C(=O)c3c(C)cccc3C)CC1)CC2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C31H48N4O4.C2HF3O2/c1-6-9-13-26-31(39-30(38)35(26)22-27(36)32(7-2)8-3)16-20-33(21-17-31)25-14-18-34(19-15-25)29(37)28-23(4)11-10-12-24(28)5;3-2(4,5)1(6)7/h10-12,25-26H,6-9,13-22H2,1-5H3;(H,6,7)
• InChIKey: NAZLPMYIETVUMQ-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 110.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.77
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-N,N-diethylacetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-N,N-diethylacetamide;2,2,2-trifluoroacetic acid (CID 159728959) is 2-[4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-N,N-diethylacetamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-N,N-diethylacetamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-N,N-diethylacetamide;2,2,2-trifluoroacetic acid is CCCCC1N(CC(=O)N(CC)CC)C(=O)OC12CCN(C1CCN(C(=O)c3c(C)cccc3C)CC1)CC2.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-N,N-diethylacetamide;2,2,2-trifluoroacetic acid?

The InChIKey is NAZLPMYIETVUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N4O4.C2HF3O2/c1-6-9-13-26-31(39-30(38)35(26)22-27(36)32(7-2)8-3)16-20-33(21-17-31)25-14-18-34(19-15-25)29(37)28-23(4)11-10-12-24(28)5;3-2(4,5)1(6)7/h10-12,25-26H,6-9,13-22H2,1-5H3;(H,6,7).

What are the key properties of 2-[4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-N,N-diethylacetamide;2,2,2-trifluoroacetic acid?

2-[4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-N,N-diethylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 654.77 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]-N,N-diethylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159728959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).