1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[4-nitro-3-(trifluoromethyl)phenoxy]ethanone

C22H23F4N3O4 — CID 54124378

About 1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[4-nitro-3-(trifluoromethyl)phenoxy]ethanone

1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[4-nitro-3-(trifluoromethyl)phenoxy]ethanone (PubChem CID 54124378) has the molecular formula C22H23F4N3O4 and a molecular weight of 469.44 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[4-nitro-3-(trifluoromethyl)phenoxy]ethanone.

Molecular Properties

• Compound Name: 1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[4-nitro-3-(trifluoromethyl)phenoxy]ethanone
• PubChem CID: 54124378
• Molecular Formula: C22H23F4N3O4
• Molecular Weight: 469.44 g/mol
• Exact Mass: 469.16
• IUPAC Name: 1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[4-nitro-3-(trifluoromethyl)phenoxy]ethanone
• SMILES: C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
• InChI: InChI=1S/C22H23F4N3O4/c1-14-11-28(15(2)10-27(14)12-16-3-5-17(23)6-4-16)21(30)13-33-18-7-8-20(29(31)32)19(9-18)22(24,25)26/h3-9,14-15H,10-13H2,1-2H3/t14-,15+/m0/s1
• InChIKey: NPXYCPYNJAQZRD-LSDHHAIUSA-N
• XLogP: 4.25
• TPSA: 75.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.44
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[4-nitro-3-(trifluoromethyl)phenoxy]ethanone?

The IUPAC name of 1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[4-nitro-3-(trifluoromethyl)phenoxy]ethanone (CID 54124378) is 1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[4-nitro-3-(trifluoromethyl)phenoxy]ethanone.

What is the SMILES notation for 1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[4-nitro-3-(trifluoromethyl)phenoxy]ethanone?

The canonical SMILES for 1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[4-nitro-3-(trifluoromethyl)phenoxy]ethanone is C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.

What is the InChIKey of 1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[4-nitro-3-(trifluoromethyl)phenoxy]ethanone?

The InChIKey is NPXYCPYNJAQZRD-LSDHHAIUSA-N. The full InChI is InChI=1S/C22H23F4N3O4/c1-14-11-28(15(2)10-27(14)12-16-3-5-17(23)6-4-16)21(30)13-33-18-7-8-20(29(31)32)19(9-18)22(24,25)26/h3-9,14-15H,10-13H2,1-2H3/t14-,15+/m0/s1.

What are the key properties of 1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[4-nitro-3-(trifluoromethyl)phenoxy]ethanone?

1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[4-nitro-3-(trifluoromethyl)phenoxy]ethanone has a molecular weight of 469.44 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-[4-nitro-3-(trifluoromethyl)phenoxy]ethanone is sourced from PubChem (CID 54124378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).