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

C24H22F5N3O4 — CID 117073194

IUPAC2-(2,4-difluorophenyl)-2-hydroxy-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCc1cncc2cccc(N3CCN(C(=O)C(O)c4ccc(F)cc4F)CC3)c12.O=C(O)C(F)(F)F
InChIInChI=1S/C22H21F2N3O2.C2HF3O2/c1-14-12-25-13-15-3-2-4-19(20(14)15)26-7-9-27(10-8-26)22(29)21(28)17-6-5-16(23)11-18(17)24;3-2(4,5)1(6)7/h2-6,11-13,21,28H,7-10H2,1H3;(H,6,7)
InChIKeyHJEWSXSMFLLHPE-UHFFFAOYSA-N
MW511.45 g/mol
LogP3.84
Rot. Bonds3

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

2-(2,4-difluorophenyl)-2-hydroxy-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 117073194) has the molecular formula C24H22F5N3O4 and a molecular weight of 511.45 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-2-hydroxy-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-2-hydroxy-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID117073194
Molecular FormulaC24H22F5N3O4
Molecular Weight511.45 g/mol
Exact Mass511.15
IUPAC Name2-(2,4-difluorophenyl)-2-hydroxy-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCc1cncc2cccc(N3CCN(C(=O)C(O)c4ccc(F)cc4F)CC3)c12.O=C(O)C(F)(F)F
InChIInChI=1S/C22H21F2N3O2.C2HF3O2/c1-14-12-25-13-15-3-2-4-19(20(14)15)26-7-9-27(10-8-26)22(29)21(28)17-6-5-16(23)11-18(17)24;3-2(4,5)1(6)7/h2-6,11-13,21,28H,7-10H2,1H3;(H,6,7)
InChIKeyHJEWSXSMFLLHPE-UHFFFAOYSA-N
XLogP3.84
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.45
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-2-hydroxy-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(2,4-difluorophenyl)-2-hydroxy-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid (CID 117073194) is 2-(2,4-difluorophenyl)-2-hydroxy-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(2,4-difluorophenyl)-2-hydroxy-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(2,4-difluorophenyl)-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(F)cc4F)CC3)c12.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(2,4-difluorophenyl)-2-hydroxy-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is HJEWSXSMFLLHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O2.C2HF3O2/c1-14-12-25-13-15-3-2-4-19(20(14)15)26-7-9-27(10-8-26)22(29)21(28)17-6-5-16(23)11-18(17)24;3-2(4,5)1(6)7/h2-6,11-13,21,28H,7-10H2,1H3;(H,6,7).
What are the key properties of 2-(2,4-difluorophenyl)-2-hydroxy-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
2-(2,4-difluorophenyl)-2-hydroxy-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 511.45 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-2-hydroxy-1-[4-(4-methylisoquinolin-5-yl)piperazin-1-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117073194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).