2-(4-butan-2-yl-2,6-ditert-butylphenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone

C33H49FN2O2 — CID 22263705

About 2-(4-butan-2-yl-2,6-ditert-butylphenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone

2-(4-butan-2-yl-2,6-ditert-butylphenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone (PubChem CID 22263705) has the molecular formula C33H49FN2O2 and a molecular weight of 524.77 g/mol. Its IUPAC name is 2-(4-butan-2-yl-2,6-ditert-butylphenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(4-butan-2-yl-2,6-ditert-butylphenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
• PubChem CID: 22263705
• Molecular Formula: C33H49FN2O2
• Molecular Weight: 524.77 g/mol
• Exact Mass: 524.38
• IUPAC Name: 2-(4-butan-2-yl-2,6-ditert-butylphenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
• SMILES: CCC(C)c1cc(C(C)(C)C)c(OCC(=O)N2CC(C)N(Cc3ccc(F)cc3)CC2C)c(C(C)(C)C)c1
• InChI: InChI=1S/C33H49FN2O2/c1-11-22(2)26-16-28(32(5,6)7)31(29(17-26)33(8,9)10)38-21-30(37)36-19-23(3)35(18-24(36)4)20-25-12-14-27(34)15-13-25/h12-17,22-24H,11,18-21H2,1-10H3
• InChIKey: AMGASXRICJDYMR-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 32.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.77
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-(4-butan-2-yl-2,6-ditert-butylphenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?

The IUPAC name of 2-(4-butan-2-yl-2,6-ditert-butylphenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone (CID 22263705) is 2-(4-butan-2-yl-2,6-ditert-butylphenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone.

What is the SMILES notation for 2-(4-butan-2-yl-2,6-ditert-butylphenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?

The canonical SMILES for 2-(4-butan-2-yl-2,6-ditert-butylphenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone is CCC(C)c1cc(C(C)(C)C)c(OCC(=O)N2CC(C)N(Cc3ccc(F)cc3)CC2C)c(C(C)(C)C)c1.

What is the InChIKey of 2-(4-butan-2-yl-2,6-ditert-butylphenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?

The InChIKey is AMGASXRICJDYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49FN2O2/c1-11-22(2)26-16-28(32(5,6)7)31(29(17-26)33(8,9)10)38-21-30(37)36-19-23(3)35(18-24(36)4)20-25-12-14-27(34)15-13-25/h12-17,22-24H,11,18-21H2,1-10H3.

What are the key properties of 2-(4-butan-2-yl-2,6-ditert-butylphenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?

2-(4-butan-2-yl-2,6-ditert-butylphenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone has a molecular weight of 524.77 g/mol, XLogP of 7.43, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-butan-2-yl-2,6-ditert-butylphenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 22263705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).