5-butyl-3-(cyclohexylmethyl)-9-[1-(2,4,6-trimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid

C36H54F3N3O5 — CID 157054144

About 5-butyl-3-(cyclohexylmethyl)-9-[1-(2,4,6-trimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid

5-butyl-3-(cyclohexylmethyl)-9-[1-(2,4,6-trimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 157054144) has the molecular formula C36H54F3N3O5 and a molecular weight of 665.84 g/mol. Its IUPAC name is 5-butyl-3-(cyclohexylmethyl)-9-[1-(2,4,6-trimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-butyl-3-(cyclohexylmethyl)-9-[1-(2,4,6-trimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 157054144
• Molecular Formula: C36H54F3N3O5
• Molecular Weight: 665.84 g/mol
• Exact Mass: 665.40
• IUPAC Name: 5-butyl-3-(cyclohexylmethyl)-9-[1-(2,4,6-trimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
• SMILES: CCCCC1CN(CC2CCCCC2)C(=O)OC12CCN(C1CCN(C(=O)c3c(C)cc(C)cc3C)CC1)CC2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C34H53N3O3.C2HF3O2/c1-5-6-12-29-24-37(23-28-10-8-7-9-11-28)33(39)40-34(29)15-19-35(20-16-34)30-13-17-36(18-14-30)32(38)31-26(3)21-25(2)22-27(31)4;3-2(4,5)1(6)7/h21-22,28-30H,5-20,23-24H2,1-4H3;(H,6,7)
• InChIKey: AANYUFJTOYVATF-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.84
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-(cyclohexylmethyl)-9-[1-(2,4,6-trimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-butyl-3-(cyclohexylmethyl)-9-[1-(2,4,6-trimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid (CID 157054144) is 5-butyl-3-(cyclohexylmethyl)-9-[1-(2,4,6-trimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-butyl-3-(cyclohexylmethyl)-9-[1-(2,4,6-trimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-butyl-3-(cyclohexylmethyl)-9-[1-(2,4,6-trimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid is CCCCC1CN(CC2CCCCC2)C(=O)OC12CCN(C1CCN(C(=O)c3c(C)cc(C)cc3C)CC1)CC2.O=C(O)C(F)(F)F.

What is the InChIKey of 5-butyl-3-(cyclohexylmethyl)-9-[1-(2,4,6-trimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?

The InChIKey is AANYUFJTOYVATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H53N3O3.C2HF3O2/c1-5-6-12-29-24-37(23-28-10-8-7-9-11-28)33(39)40-34(29)15-19-35(20-16-34)30-13-17-36(18-14-30)32(38)31-26(3)21-25(2)22-27(31)4;3-2(4,5)1(6)7/h21-22,28-30H,5-20,23-24H2,1-4H3;(H,6,7).

What are the key properties of 5-butyl-3-(cyclohexylmethyl)-9-[1-(2,4,6-trimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?

5-butyl-3-(cyclohexylmethyl)-9-[1-(2,4,6-trimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 665.84 g/mol, XLogP of 7.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butyl-3-(cyclohexylmethyl)-9-[1-(2,4,6-trimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157054144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).