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

C21H22Cl3FN2O2 — CID 69297445

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

1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,3,4-trichlorophenoxy)ethanone (PubChem CID 69297445) has the molecular formula C21H22Cl3FN2O2 and a molecular weight of 459.78 g/mol. Its IUPAC name is 1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,3,4-trichlorophenoxy)ethanone.

Molecular Properties

• Compound Name: 1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,3,4-trichlorophenoxy)ethanone
• PubChem CID: 69297445
• Molecular Formula: C21H22Cl3FN2O2
• Molecular Weight: 459.78 g/mol
• Exact Mass: 458.07
• IUPAC Name: 1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,3,4-trichlorophenoxy)ethanone
• SMILES: C[C@@H]1CN(C(=O)COc2ccc(Cl)c(Cl)c2Cl)[C@@H](C)CN1Cc1ccc(F)cc1
• InChI: InChI=1S/C21H22Cl3FN2O2/c1-13-10-27(14(2)9-26(13)11-15-3-5-16(25)6-4-15)19(28)12-29-18-8-7-17(22)20(23)21(18)24/h3-8,13-14H,9-12H2,1-2H3/t13-,14+/m1/s1
• InChIKey: PHEQNLIARBGGIO-KGLIPLIRSA-N
• XLogP: 5.29
• TPSA: 32.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.78
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,3,4-trichlorophenoxy)ethanone (CID 69297445) is 1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,3,4-trichlorophenoxy)ethanone.

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

The canonical SMILES for 1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,3,4-trichlorophenoxy)ethanone is C[C@@H]1CN(C(=O)COc2ccc(Cl)c(Cl)c2Cl)[C@@H](C)CN1Cc1ccc(F)cc1.

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

The InChIKey is PHEQNLIARBGGIO-KGLIPLIRSA-N. The full InChI is InChI=1S/C21H22Cl3FN2O2/c1-13-10-27(14(2)9-26(13)11-15-3-5-16(25)6-4-15)19(28)12-29-18-8-7-17(22)20(23)21(18)24/h3-8,13-14H,9-12H2,1-2H3/t13-,14+/m1/s1.

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

1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,3,4-trichlorophenoxy)ethanone has a molecular weight of 459.78 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,3,4-trichlorophenoxy)ethanone is sourced from PubChem (CID 69297445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).