2-(4-bromophenyl)-2-hydroxy-1-(4-isoquinolin-6-ylpiperazin-1-yl)ethanone;2,2,2-trifluoroacetic acid

C23H21BrF3N3O4 — CID 117073334

IUPAC2-(4-bromophenyl)-2-hydroxy-1-(4-isoquinolin-6-ylpiperazin-1-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(C(O)c1ccc(Br)cc1)N1CCN(c2ccc3cnccc3c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H20BrN3O2.C2HF3O2/c22-18-4-1-15(2-5-18)20(26)21(27)25-11-9-24(10-12-25)19-6-3-17-14-23-8-7-16(17)13-19;3-2(4,5)1(6)7/h1-8,13-14,20,26H,9-12H2;(H,6,7)
InChIKeyUUQXFJLUSBTJQF-UHFFFAOYSA-N
MW540.34 g/mol
LogP4.01
Rot. Bonds3

About 2-(4-bromophenyl)-2-hydroxy-1-(4-isoquinolin-6-ylpiperazin-1-yl)ethanone;2,2,2-trifluoroacetic acid

2-(4-bromophenyl)-2-hydroxy-1-(4-isoquinolin-6-ylpiperazin-1-yl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 117073334) has the molecular formula C23H21BrF3N3O4 and a molecular weight of 540.34 g/mol. Its IUPAC name is 2-(4-bromophenyl)-2-hydroxy-1-(4-isoquinolin-6-ylpiperazin-1-yl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)-2-hydroxy-1-(4-isoquinolin-6-ylpiperazin-1-yl)ethanone;2,2,2-trifluoroacetic acid
PubChem CID117073334
Molecular FormulaC23H21BrF3N3O4
Molecular Weight540.34 g/mol
Exact Mass539.07
IUPAC Name2-(4-bromophenyl)-2-hydroxy-1-(4-isoquinolin-6-ylpiperazin-1-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(C(O)c1ccc(Br)cc1)N1CCN(c2ccc3cnccc3c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H20BrN3O2.C2HF3O2/c22-18-4-1-15(2-5-18)20(26)21(27)25-11-9-24(10-12-25)19-6-3-17-14-23-8-7-16(17)13-19;3-2(4,5)1(6)7/h1-8,13-14,20,26H,9-12H2;(H,6,7)
InChIKeyUUQXFJLUSBTJQF-UHFFFAOYSA-N
XLogP4.01
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.34
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(4-bromophenyl)-2-hydroxy-1-(4-isoquinolin-6-ylpiperazin-1-yl)ethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-(4-bromophenyl)-2-hydroxy-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 117073190
(2R)-3-(4-bromophenoxy)-2-hydroxy-1-[4-(isoquinolin-6-ylamino)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid
CID 117073459
2-hydroxy-2-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
CID 110879969
2-hydroxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylethanone
CID 110879916
5-[4-[2-hydroxy-2-(4-methoxyphenyl)acetyl]piperazin-1-yl]-2-methylpyridazin-3-one
CID 91776530
1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2,2,2-trifluoroethanol;1-[4-[4-(4-bromophenyl)piperazin-1-yl]phenyl]-2,2,2-trifluoroethanone;dichloromethane;methane;hydrate
CID 159988442
4-(3-chloroisoquinolin-6-yl)piperazine-1-carboxylic acid
CID 87799589
1-[2-amino-2-(4-bromophenyl)acetyl]-N-(1H-indazol-5-yl)piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 117073061
4-[4-[2-(4-fluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 59466530
2-hydroxy-2-phenyl-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 111432215
(3-fluoro-4-methylphenyl)-[4-(isoquinolin-6-ylamino)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 117073471
(2S)-2-(4-chlorophenyl)-2-pyridin-3-yl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 71720882

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-2-hydroxy-1-(4-isoquinolin-6-ylpiperazin-1-yl)ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(4-bromophenyl)-2-hydroxy-1-(4-isoquinolin-6-ylpiperazin-1-yl)ethanone;2,2,2-trifluoroacetic acid (CID 117073334) is 2-(4-bromophenyl)-2-hydroxy-1-(4-isoquinolin-6-ylpiperazin-1-yl)ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(4-bromophenyl)-2-hydroxy-1-(4-isoquinolin-6-ylpiperazin-1-yl)ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(4-bromophenyl)-2-hydroxy-1-(4-isoquinolin-6-ylpiperazin-1-yl)ethanone;2,2,2-trifluoroacetic acid is O=C(C(O)c1ccc(Br)cc1)N1CCN(c2ccc3cnccc3c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(4-bromophenyl)-2-hydroxy-1-(4-isoquinolin-6-ylpiperazin-1-yl)ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is UUQXFJLUSBTJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O2.C2HF3O2/c22-18-4-1-15(2-5-18)20(26)21(27)25-11-9-24(10-12-25)19-6-3-17-14-23-8-7-16(17)13-19;3-2(4,5)1(6)7/h1-8,13-14,20,26H,9-12H2;(H,6,7).
What are the key properties of 2-(4-bromophenyl)-2-hydroxy-1-(4-isoquinolin-6-ylpiperazin-1-yl)ethanone;2,2,2-trifluoroacetic acid?
2-(4-bromophenyl)-2-hydroxy-1-(4-isoquinolin-6-ylpiperazin-1-yl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 540.34 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-2-hydroxy-1-(4-isoquinolin-6-ylpiperazin-1-yl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117073334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).