2-(4-bromophenyl)-2-hydroxy-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid

C24H23BrF3N3O4 — CID 117073190

IUPAC2-(4-bromophenyl)-2-hydroxy-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCc1cncc2cccc(N3CCN(C(=O)C(O)c4ccc(Br)cc4)CC3)c12.O=C(O)C(F)(F)F
InChIInChI=1S/C22H22BrN3O2.C2HF3O2/c1-15-13-24-14-17-3-2-4-19(20(15)17)25-9-11-26(12-10-25)22(28)21(27)16-5-7-18(23)8-6-16;3-2(4,5)1(6)7/h2-8,13-14,21,27H,9-12H2,1H3;(H,6,7)
InChIKeyLQPYUAOEPRAVCJ-UHFFFAOYSA-N
MW554.36 g/mol
LogP4.32
Rot. Bonds3

About 2-(4-bromophenyl)-2-hydroxy-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid

2-(4-bromophenyl)-2-hydroxy-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 117073190) has the molecular formula C24H23BrF3N3O4 and a molecular weight of 554.36 g/mol. Its IUPAC name is 2-(4-bromophenyl)-2-hydroxy-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)-2-hydroxy-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID117073190
Molecular FormulaC24H23BrF3N3O4
Molecular Weight554.36 g/mol
Exact Mass553.08
IUPAC Name2-(4-bromophenyl)-2-hydroxy-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCc1cncc2cccc(N3CCN(C(=O)C(O)c4ccc(Br)cc4)CC3)c12.O=C(O)C(F)(F)F
InChIInChI=1S/C22H22BrN3O2.C2HF3O2/c1-15-13-24-14-17-3-2-4-19(20(15)17)25-9-11-26(12-10-25)22(28)21(27)16-5-7-18(23)8-6-16;3-2(4,5)1(6)7/h2-8,13-14,21,27H,9-12H2,1H3;(H,6,7)
InChIKeyLQPYUAOEPRAVCJ-UHFFFAOYSA-N
XLogP4.32
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.36
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-2-hydroxy-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(4-bromophenyl)-2-hydroxy-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid (CID 117073190) is 2-(4-bromophenyl)-2-hydroxy-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(4-bromophenyl)-2-hydroxy-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(4-bromophenyl)-2-hydroxy-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid is Cc1cncc2cccc(N3CCN(C(=O)C(O)c4ccc(Br)cc4)CC3)c12.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(4-bromophenyl)-2-hydroxy-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is LQPYUAOEPRAVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O2.C2HF3O2/c1-15-13-24-14-17-3-2-4-19(20(15)17)25-9-11-26(12-10-25)22(28)21(27)16-5-7-18(23)8-6-16;3-2(4,5)1(6)7/h2-8,13-14,21,27H,9-12H2,1H3;(H,6,7).
What are the key properties of 2-(4-bromophenyl)-2-hydroxy-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
2-(4-bromophenyl)-2-hydroxy-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 554.36 g/mol, XLogP of 4.32, 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-(4-methylisoquinolin-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117073190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).