About 1-[1-(5-chloro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one
1-[1-(5-chloro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 174673395) has the molecular formula C25H21ClF3NO2
and a molecular weight of 459.90 g/mol. Its IUPAC name is 1-[1-(5-chloro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one.
Molecular Properties
| Compound Name | 1-[1-(5-chloro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one |
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| PubChem CID | 174673395 |
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| Molecular Formula | C25H21ClF3NO2 |
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| Molecular Weight | 459.90 g/mol |
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| Exact Mass | 459.12 |
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| IUPAC Name | 1-[1-(5-chloro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one |
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| SMILES | O=C(CCc1cccc(C(F)(F)F)c1)N1CCc2ccccc2C1c1cc(Cl)ccc1O |
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| InChI | InChI=1S/C25H21ClF3NO2/c26-19-9-10-22(31)21(15-19)24-20-7-2-1-5-17(20)12-13-30(24)23(32)11-8-16-4-3-6-18(14-16)25(27,28)29/h1-7,9-10,14-15,24,31H,8,11-13H2 |
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| InChIKey | DAZYDEHSEHYBKT-UHFFFAOYSA-N |
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| XLogP | 6.17 |
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| TPSA | 40.54 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 459.90 |
| LogP ≤ 5 | 6.17 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[1-(5-chloro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 1-[1-(5-chloro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one (CID 174673395) is 1-[1-(5-chloro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 1-[1-(5-chloro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 1-[1-(5-chloro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one is O=C(CCc1cccc(C(F)(F)F)c1)N1CCc2ccccc2C1c1cc(Cl)ccc1O.
What is the InChIKey of 1-[1-(5-chloro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is DAZYDEHSEHYBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3NO2/c26-19-9-10-22(31)21(15-19)24-20-7-2-1-5-17(20)12-13-30(24)23(32)11-8-16-4-3-6-18(14-16)25(27,28)29/h1-7,9-10,14-15,24,31H,8,11-13H2.
What are the key properties of 1-[1-(5-chloro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one?
1-[1-(5-chloro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 459.90 g/mol, XLogP of 6.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-chloro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 174673395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).