About [2-[4-[[4-(4-acetylphenyl)benzoyl]amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate
[2-[4-[[4-(4-acetylphenyl)benzoyl]amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate (PubChem CID 18797033) has the molecular formula C29H29F3N2O5S
and a molecular weight of 574.62 g/mol. Its IUPAC name is [2-[4-[[4-(4-acetylphenyl)benzoyl]amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate.
Molecular Properties
| Compound Name | [2-[4-[[4-(4-acetylphenyl)benzoyl]amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate |
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| PubChem CID | 18797033 |
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| Molecular Formula | C29H29F3N2O5S |
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| Molecular Weight | 574.62 g/mol |
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| Exact Mass | 574.17 |
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| IUPAC Name | [2-[4-[[4-(4-acetylphenyl)benzoyl]amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate |
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| SMILES | CC(=O)c1ccc(-c2ccc(C(=O)NCCCCN3CCc4ccc(OS(=O)(=O)C(F)(F)F)cc4C3)cc2)cc1 |
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| InChI | InChI=1S/C29H29F3N2O5S/c1-20(35)21-4-6-22(7-5-21)23-8-10-25(11-9-23)28(36)33-15-2-3-16-34-17-14-24-12-13-27(18-26(24)19-34)39-40(37,38)29(30,31)32/h4-13,18H,2-3,14-17,19H2,1H3,(H,33,36) |
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| InChIKey | JBETURIRTKWRDW-UHFFFAOYSA-N |
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| XLogP | 5.35 |
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| TPSA | 92.78 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 574.62 |
| LogP ≤ 5 | 5.35 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', '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-[[4-(4-acetylphenyl)benzoyl]amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate?
The IUPAC name of [2-[4-[[4-(4-acetylphenyl)benzoyl]amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate (CID 18797033) is [2-[4-[[4-(4-acetylphenyl)benzoyl]amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[4-[[4-(4-acetylphenyl)benzoyl]amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-[4-[[4-(4-acetylphenyl)benzoyl]amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate is CC(=O)c1ccc(-c2ccc(C(=O)NCCCCN3CCc4ccc(OS(=O)(=O)C(F)(F)F)cc4C3)cc2)cc1.
What is the InChIKey of [2-[4-[[4-(4-acetylphenyl)benzoyl]amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate?
The InChIKey is JBETURIRTKWRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N2O5S/c1-20(35)21-4-6-22(7-5-21)23-8-10-25(11-9-23)28(36)33-15-2-3-16-34-17-14-24-12-13-27(18-26(24)19-34)39-40(37,38)29(30,31)32/h4-13,18H,2-3,14-17,19H2,1H3,(H,33,36).
What are the key properties of [2-[4-[[4-(4-acetylphenyl)benzoyl]amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate?
[2-[4-[[4-(4-acetylphenyl)benzoyl]amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate has a molecular weight of 574.62 g/mol, XLogP of 5.35, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[4-(4-acetylphenyl)benzoyl]amino]butyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate is sourced from PubChem (CID 18797033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).