1-[7-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone

C23H26F3N3O5S — CID 3295046

IUPAC1-[7-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
SMILESCOc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CN(C(=O)C(F)(F)F)CC4)CC2)c(OC)c1
InChIInChI=1S/C23H26F3N3O5S/c1-33-18-4-6-20(21(14-18)34-2)27-9-11-29(12-10-27)35(31,32)19-5-3-16-7-8-28(15-17(16)13-19)22(30)23(24,25)26/h3-6,13-14H,7-12,15H2,1-2H3
InChIKeyCGJYSTNVIGPARA-UHFFFAOYSA-N
MW513.54 g/mol
LogP2.66
Rot. Bonds5

About 1-[7-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone

1-[7-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone (PubChem CID 3295046) has the molecular formula C23H26F3N3O5S and a molecular weight of 513.54 g/mol. Its IUPAC name is 1-[7-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[7-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
PubChem CID3295046
Molecular FormulaC23H26F3N3O5S
Molecular Weight513.54 g/mol
Exact Mass513.15
IUPAC Name1-[7-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
SMILESCOc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CN(C(=O)C(F)(F)F)CC4)CC2)c(OC)c1
InChIInChI=1S/C23H26F3N3O5S/c1-33-18-4-6-20(21(14-18)34-2)27-9-11-29(12-10-27)35(31,32)19-5-3-16-7-8-28(15-17(16)13-19)22(30)23(24,25)26/h3-6,13-14H,7-12,15H2,1-2H3
InChIKeyCGJYSTNVIGPARA-UHFFFAOYSA-N
XLogP2.66
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.54
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 1-[7-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[7-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 5186172
2,2,2-trifluoro-1-(7-morpholin-4-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 3397959
1-(2,4-dimethoxyphenyl)-4-(3,4-dimethoxyphenyl)sulfonylpiperazine
CID 5000474
1-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperidine-4-carboxamide
CID 6733360
1-[7-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 3828436
2,2-dimethyl-1-[7-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 70722162
2,2,2-trifluoro-1-(5-methoxy-1,3-dihydroisoindol-2-yl)ethanone
CID 170005081
N-[2-(3,5-dimethoxyphenyl)ethyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3811520
1-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-2,2,3,3-tetrafluoropropan-1-one
CID 46088745
3-[5-fluoro-3-oxo-6-[4-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310969
2-[3-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 46088792
2,2,2-trifluoro-1-[5-[4-[6-(3,4,5-trimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 121060868

Frequently Asked Questions

What is the IUPAC name of 1-[7-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[7-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone (CID 3295046) is 1-[7-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[7-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[7-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone is COc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CN(C(=O)C(F)(F)F)CC4)CC2)c(OC)c1.
What is the InChIKey of 1-[7-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?
The InChIKey is CGJYSTNVIGPARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O5S/c1-33-18-4-6-20(21(14-18)34-2)27-9-11-29(12-10-27)35(31,32)19-5-3-16-7-8-28(15-17(16)13-19)22(30)23(24,25)26/h3-6,13-14H,7-12,15H2,1-2H3.
What are the key properties of 1-[7-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?
1-[7-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone has a molecular weight of 513.54 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 3295046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).