2-(4-amino-2,6-dibromophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone

C21H24Br2FN3O2 — CID 69299251

IUPAC2-(4-amino-2,6-dibromophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
SMILESC[C@@H]1CN(C(=O)COc2c(Br)cc(N)cc2Br)[C@@H](C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C21H24Br2FN3O2/c1-13-10-27(14(2)9-26(13)11-15-3-5-16(24)6-4-15)20(28)12-29-21-18(22)7-17(25)8-19(21)23/h3-8,13-14H,9-12,25H2,1-2H3/t13-,14+/m1/s1
InChIKeyVBGWLPMXBVOKBJ-KGLIPLIRSA-N
MW529.25 g/mol
LogP4.43
Rot. Bonds5

About 2-(4-amino-2,6-dibromophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone

2-(4-amino-2,6-dibromophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone (PubChem CID 69299251) has the molecular formula C21H24Br2FN3O2 and a molecular weight of 529.25 g/mol. Its IUPAC name is 2-(4-amino-2,6-dibromophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-amino-2,6-dibromophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
PubChem CID69299251
Molecular FormulaC21H24Br2FN3O2
Molecular Weight529.25 g/mol
Exact Mass527.02
IUPAC Name2-(4-amino-2,6-dibromophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
SMILESC[C@@H]1CN(C(=O)COc2c(Br)cc(N)cc2Br)[C@@H](C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C21H24Br2FN3O2/c1-13-10-27(14(2)9-26(13)11-15-3-5-16(24)6-4-15)20(28)12-29-21-18(22)7-17(25)8-19(21)23/h3-8,13-14H,9-12,25H2,1-2H3/t13-,14+/m1/s1
InChIKeyVBGWLPMXBVOKBJ-KGLIPLIRSA-N
XLogP4.43
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.25
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,6-tribromophenoxy)ethanone
CID 22264834
methyl 3,5-dibromo-4-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate
CID 22264021
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-(2,4,6-tribromo-3,5-dimethylphenoxy)ethanone
CID 22265150
2-(2,6-dichloro-4-fluorophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 142644957
2,4-dibromo-3-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid
CID 22264873
5-amino-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoic acid
CID 22265227
2-(3,5-dimethylphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69295816
1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,4,6-tritert-butylphenoxy)ethanone
CID 69295753
2-(3-bromophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 54361450
2-(4-bromo-2-fluorophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 54460795
ethyl 3,5-dichloro-4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate
CID 69297106

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2,6-dibromophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(4-amino-2,6-dibromophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone (CID 69299251) is 2-(4-amino-2,6-dibromophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-amino-2,6-dibromophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-amino-2,6-dibromophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone is C[C@@H]1CN(C(=O)COc2c(Br)cc(N)cc2Br)[C@@H](C)CN1Cc1ccc(F)cc1.
What is the InChIKey of 2-(4-amino-2,6-dibromophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
The InChIKey is VBGWLPMXBVOKBJ-KGLIPLIRSA-N. The full InChI is InChI=1S/C21H24Br2FN3O2/c1-13-10-27(14(2)9-26(13)11-15-3-5-16(24)6-4-15)20(28)12-29-21-18(22)7-17(25)8-19(21)23/h3-8,13-14H,9-12,25H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of 2-(4-amino-2,6-dibromophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?
2-(4-amino-2,6-dibromophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone has a molecular weight of 529.25 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2,6-dibromophenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 69299251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).