About [2-[4-[3-(4-chlorophenyl)prop-2-enoylamino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate
[2-[4-[3-(4-chlorophenyl)prop-2-enoylamino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate (PubChem CID 54341221) has the molecular formula C23H24ClF3N2O4S
and a molecular weight of 516.97 g/mol. Its IUPAC name is [2-[4-[3-(4-chlorophenyl)prop-2-enoylamino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate.
Molecular Properties
| Compound Name | [2-[4-[3-(4-chlorophenyl)prop-2-enoylamino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate |
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| PubChem CID | 54341221 |
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| Molecular Formula | C23H24ClF3N2O4S |
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| Molecular Weight | 516.97 g/mol |
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| Exact Mass | 516.11 |
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| IUPAC Name | [2-[4-[3-(4-chlorophenyl)prop-2-enoylamino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate |
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| SMILES | O=C(C=Cc1ccc(Cl)cc1)NCCCCN1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1 |
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| InChI | InChI=1S/C23H24ClF3N2O4S/c24-20-7-3-17(4-8-20)5-10-22(30)28-12-1-2-13-29-14-11-18-6-9-21(15-19(18)16-29)33-34(31,32)23(25,26)27/h3-10,15H,1-2,11-14,16H2,(H,28,30) |
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| InChIKey | TZBWZFZBXTYBSQ-UHFFFAOYSA-N |
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| XLogP | 4.54 |
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| TPSA | 75.71 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 516.97 |
| LogP ≤ 5 | 4.54 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[4-[3-(4-chlorophenyl)prop-2-enoylamino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate?
The IUPAC name of [2-[4-[3-(4-chlorophenyl)prop-2-enoylamino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate (CID 54341221) is [2-[4-[3-(4-chlorophenyl)prop-2-enoylamino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[4-[3-(4-chlorophenyl)prop-2-enoylamino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-[4-[3-(4-chlorophenyl)prop-2-enoylamino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate is O=C(C=Cc1ccc(Cl)cc1)NCCCCN1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1.
What is the InChIKey of [2-[4-[3-(4-chlorophenyl)prop-2-enoylamino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate?
The InChIKey is TZBWZFZBXTYBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF3N2O4S/c24-20-7-3-17(4-8-20)5-10-22(30)28-12-1-2-13-29-14-11-18-6-9-21(15-19(18)16-29)33-34(31,32)23(25,26)27/h3-10,15H,1-2,11-14,16H2,(H,28,30).
What are the key properties of [2-[4-[3-(4-chlorophenyl)prop-2-enoylamino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate?
[2-[4-[3-(4-chlorophenyl)prop-2-enoylamino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate has a molecular weight of 516.97 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[3-(4-chlorophenyl)prop-2-enoylamino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate is sourced from PubChem (CID 54341221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).