2-[2,6-di(propan-2-yl)phenoxy]-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone

C27H37FN2O2 — CID 22264750

About 2-[2,6-di(propan-2-yl)phenoxy]-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone

2-[2,6-di(propan-2-yl)phenoxy]-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone (PubChem CID 22264750) has the molecular formula C27H37FN2O2 and a molecular weight of 440.60 g/mol. Its IUPAC name is 2-[2,6-di(propan-2-yl)phenoxy]-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[2,6-di(propan-2-yl)phenoxy]-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
• PubChem CID: 22264750
• Molecular Formula: C27H37FN2O2
• Molecular Weight: 440.60 g/mol
• Exact Mass: 440.28
• IUPAC Name: 2-[2,6-di(propan-2-yl)phenoxy]-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
• SMILES: CC(C)c1cccc(C(C)C)c1OCC(=O)N1CC(C)N(Cc2ccc(F)cc2)CC1C
• InChI: InChI=1S/C27H37FN2O2/c1-18(2)24-8-7-9-25(19(3)4)27(24)32-17-26(31)30-15-20(5)29(14-21(30)6)16-22-10-12-23(28)13-11-22/h7-13,18-21H,14-17H2,1-6H3
• InChIKey: ZVLAEHZCZWMZDP-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 32.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.60
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-di(propan-2-yl)phenoxy]-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?

The IUPAC name of 2-[2,6-di(propan-2-yl)phenoxy]-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone (CID 22264750) is 2-[2,6-di(propan-2-yl)phenoxy]-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone.

What is the SMILES notation for 2-[2,6-di(propan-2-yl)phenoxy]-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?

The canonical SMILES for 2-[2,6-di(propan-2-yl)phenoxy]-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone is CC(C)c1cccc(C(C)C)c1OCC(=O)N1CC(C)N(Cc2ccc(F)cc2)CC1C.

What is the InChIKey of 2-[2,6-di(propan-2-yl)phenoxy]-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?

The InChIKey is ZVLAEHZCZWMZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FN2O2/c1-18(2)24-8-7-9-25(19(3)4)27(24)32-17-26(31)30-15-20(5)29(14-21(30)6)16-22-10-12-23(28)13-11-22/h7-13,18-21H,14-17H2,1-6H3.

What are the key properties of 2-[2,6-di(propan-2-yl)phenoxy]-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?

2-[2,6-di(propan-2-yl)phenoxy]-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone has a molecular weight of 440.60 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-di(propan-2-yl)phenoxy]-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 22264750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).