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

C35H46F3N3O5 — CID 159352752

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

4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(1-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 159352752) has the molecular formula C35H46F3N3O5 and a molecular weight of 645.76 g/mol. Its IUPAC name is 4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(1-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(1-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 159352752
• Molecular Formula: C35H46F3N3O5
• Molecular Weight: 645.76 g/mol
• Exact Mass: 645.34
• IUPAC Name: 4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(1-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
• SMILES: CCCCC1N(C(C)c2ccccc2)C(=O)OC12CCN(C1CCN(C(=O)c3c(C)cccc3C)CC1)CC2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C33H45N3O3.C2HF3O2/c1-5-6-15-29-33(39-32(38)36(29)26(4)27-13-8-7-9-14-27)18-22-34(23-19-33)28-16-20-35(21-17-28)31(37)30-24(2)11-10-12-25(30)3;3-2(4,5)1(6)7/h7-14,26,28-29H,5-6,15-23H2,1-4H3;(H,6,7)
• InChIKey: LHNOUNOLQYDUFX-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.76
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(1-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 159352752) is 4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(1-phenylethyl)-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-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(1-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(1-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is CCCCC1N(C(C)c2ccccc2)C(=O)OC12CCN(C1CCN(C(=O)c3c(C)cccc3C)CC1)CC2.O=C(O)C(F)(F)F.

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

The InChIKey is LHNOUNOLQYDUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N3O3.C2HF3O2/c1-5-6-15-29-33(39-32(38)36(29)26(4)27-13-8-7-9-14-27)18-22-34(23-19-33)28-16-20-35(21-17-28)31(37)30-24(2)11-10-12-25(30)3;3-2(4,5)1(6)7/h7-14,26,28-29H,5-6,15-23H2,1-4H3;(H,6,7).

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

4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(1-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 645.76 g/mol, XLogP of 7.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-3-(1-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159352752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).