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

C21H23BrF2N2O2 — CID 54460795

IUPAC2-(4-bromo-2-fluorophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc(Br)cc1F
InChIInChI=1S/C21H23BrF2N2O2/c1-14-11-26(21(27)13-28-20-8-5-17(22)9-19(20)24)15(2)10-25(14)12-16-3-6-18(23)7-4-16/h3-9,14-15H,10-13H2,1-2H3/t14-,15+/m0/s1
InChIKeyXBLOUNNKBMRAAV-LSDHHAIUSA-N
MW453.33 g/mol
LogP4.23
Rot. Bonds5

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

2-(4-bromo-2-fluorophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone (PubChem CID 54460795) has the molecular formula C21H23BrF2N2O2 and a molecular weight of 453.33 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
PubChem CID54460795
Molecular FormulaC21H23BrF2N2O2
Molecular Weight453.33 g/mol
Exact Mass452.09
IUPAC Name2-(4-bromo-2-fluorophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc(Br)cc1F
InChIInChI=1S/C21H23BrF2N2O2/c1-14-11-26(21(27)13-28-20-8-5-17(22)9-19(20)24)15(2)10-25(14)12-16-3-6-18(23)7-4-16/h3-9,14-15H,10-13H2,1-2H3/t14-,15+/m0/s1
InChIKeyXBLOUNNKBMRAAV-LSDHHAIUSA-N
XLogP4.23
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.33
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(4-bromo-2-fluorophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-bromo-4,5-difluorophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69298591
1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,5-trifluorophenoxy)ethanone
CID 22263746
[5-bromo-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methylphosphonic acid
CID 11756737
2-(2,5-difluorophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 54543519
1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,3,4-trifluorophenoxy)ethanone
CID 69297026
2-(2,4-dichlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 22264813
2-(2-fluoro-4-nitrophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 22264318
2-(2-fluoro-4-nitrophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 54305240
2-[5-bromo-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-2-methylpropane-1-sulfonic acid
CID 10144619
1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,6-tribromophenoxy)ethanone
CID 22264834
2-(4-chloro-2-methylphenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 22264649
2-(3-bromophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 54361450

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(4-bromo-2-fluorophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone (CID 54460795) is 2-(4-bromo-2-fluorophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-bromo-2-fluorophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-bromo-2-fluorophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone is C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc(Br)cc1F.
What is the InChIKey of 2-(4-bromo-2-fluorophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
The InChIKey is XBLOUNNKBMRAAV-LSDHHAIUSA-N. The full InChI is InChI=1S/C21H23BrF2N2O2/c1-14-11-26(21(27)13-28-20-8-5-17(22)9-19(20)24)15(2)10-25(14)12-16-3-6-18(23)7-4-16/h3-9,14-15H,10-13H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of 2-(4-bromo-2-fluorophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
2-(4-bromo-2-fluorophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone has a molecular weight of 453.33 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 54460795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).