4-butyl-8-[1-(4-ethoxy-2,6-dimethylbenzoyl)piperidin-4-yl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

C30H44F3N3O6 — CID 158521563

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

4-butyl-8-[1-(4-ethoxy-2,6-dimethylbenzoyl)piperidin-4-yl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 158521563) has the molecular formula C30H44F3N3O6 and a molecular weight of 599.69 g/mol. Its IUPAC name is 4-butyl-8-[1-(4-ethoxy-2,6-dimethylbenzoyl)piperidin-4-yl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-butyl-8-[1-(4-ethoxy-2,6-dimethylbenzoyl)piperidin-4-yl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 158521563
• Molecular Formula: C30H44F3N3O6
• Molecular Weight: 599.69 g/mol
• Exact Mass: 599.32
• IUPAC Name: 4-butyl-8-[1-(4-ethoxy-2,6-dimethylbenzoyl)piperidin-4-yl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
• SMILES: CCCCC1N(C)C(=O)OC12CCN(C1CCN(C(=O)c3c(C)cc(OCC)cc3C)CC1)CC2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H43N3O4.C2HF3O2/c1-6-8-9-24-28(35-27(33)29(24)5)12-16-30(17-13-28)22-10-14-31(15-11-22)26(32)25-20(3)18-23(34-7-2)19-21(25)4;3-2(4,5)1(6)7/h18-19,22,24H,6-17H2,1-5H3;(H,6,7)
• InChIKey: HMGXFHAWQBLLSW-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.69
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-butyl-8-[1-(4-ethoxy-2,6-dimethylbenzoyl)piperidin-4-yl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 158521563) is 4-butyl-8-[1-(4-ethoxy-2,6-dimethylbenzoyl)piperidin-4-yl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 4-butyl-8-[1-(4-ethoxy-2,6-dimethylbenzoyl)piperidin-4-yl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is CCCCC1N(C)C(=O)OC12CCN(C1CCN(C(=O)c3c(C)cc(OCC)cc3C)CC1)CC2.O=C(O)C(F)(F)F.

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

The InChIKey is HMGXFHAWQBLLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N3O4.C2HF3O2/c1-6-8-9-24-28(35-27(33)29(24)5)12-16-30(17-13-28)22-10-14-31(15-11-22)26(32)25-20(3)18-23(34-7-2)19-21(25)4;3-2(4,5)1(6)7/h18-19,22,24H,6-17H2,1-5H3;(H,6,7).

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

4-butyl-8-[1-(4-ethoxy-2,6-dimethylbenzoyl)piperidin-4-yl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 599.69 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-8-[1-(4-ethoxy-2,6-dimethylbenzoyl)piperidin-4-yl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158521563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).