2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

C24H24F3N3O2 — CID 45352160

IUPAC2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H24F3N3O2/c1-17(31)30-10-9-18-5-2-3-8-21(18)22(30)16-23(32)29-13-11-28(12-14-29)20-7-4-6-19(15-20)24(25,26)27/h2-10,15,22H,11-14,16H2,1H3
InChIKeyZATITVZFUJWUDH-UHFFFAOYSA-N
MW443.47 g/mol
LogP4.32
Rot. Bonds3

About 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (PubChem CID 45352160) has the molecular formula C24H24F3N3O2 and a molecular weight of 443.47 g/mol. Its IUPAC name is 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
PubChem CID45352160
Molecular FormulaC24H24F3N3O2
Molecular Weight443.47 g/mol
Exact Mass443.18
IUPAC Name2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H24F3N3O2/c1-17(31)30-10-9-18-5-2-3-8-21(18)22(30)16-23(32)29-13-11-28(12-14-29)20-7-4-6-19(15-20)24(25,26)27/h2-10,15,22H,11-14,16H2,1H3
InChIKeyZATITVZFUJWUDH-UHFFFAOYSA-N
XLogP4.32
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 17463588
2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 134012442
2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 45355105
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone
CID 9092893
3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 78769873
2-phenoxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 3554555
3-amino-3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119952649
1-[4-[1-[3-(trifluoromethyl)phenyl]piperidine-4-carbonyl]piperazin-1-yl]ethanone
CID 11703667
4-chloro-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 5222838
N-(3,3-dimethylbutyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 38332211
2-benzylsulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 4177185
2-[(2R)-morpholin-2-yl]-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 99936481

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (CID 45352160) is 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is CC(=O)N1C=Cc2ccccc2C1CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The InChIKey is ZATITVZFUJWUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O2/c1-17(31)30-10-9-18-5-2-3-8-21(18)22(30)16-23(32)29-13-11-28(12-14-29)20-7-4-6-19(15-20)24(25,26)27/h2-10,15,22H,11-14,16H2,1H3.
What are the key properties of 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone has a molecular weight of 443.47 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 45352160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).