About [2-[(4-pyrrolidin-1-ylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
[2-[(4-pyrrolidin-1-ylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate (PubChem CID 67595446) has the molecular formula C34H31F3N2O2
and a molecular weight of 556.63 g/mol. Its IUPAC name is [2-[(4-pyrrolidin-1-ylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate.
Molecular Properties
| Compound Name | [2-[(4-pyrrolidin-1-ylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate |
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| PubChem CID | 67595446 |
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| Molecular Formula | C34H31F3N2O2 |
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| Molecular Weight | 556.63 g/mol |
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| Exact Mass | 556.23 |
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| IUPAC Name | [2-[(4-pyrrolidin-1-ylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate |
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| SMILES | O=C(Oc1ccc2c(c1)CCN(Cc1ccc(N3CCCC3)cc1)C2)c1ccccc1-c1ccc(C(F)(F)F)cc1 |
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| InChI | InChI=1S/C34H31F3N2O2/c35-34(36,37)28-12-9-25(10-13-28)31-5-1-2-6-32(31)33(40)41-30-16-11-27-23-38(20-17-26(27)21-30)22-24-7-14-29(15-8-24)39-18-3-4-19-39/h1-2,5-16,21H,3-4,17-20,22-23H2 |
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| InChIKey | CWWYAZDMIUSKAK-UHFFFAOYSA-N |
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| XLogP | 7.75 |
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| TPSA | 32.78 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 556.63 |
| LogP ≤ 5 | 7.75 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[(4-pyrrolidin-1-ylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of [2-[(4-pyrrolidin-1-ylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate (CID 67595446) is [2-[(4-pyrrolidin-1-ylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for [2-[(4-pyrrolidin-1-ylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for [2-[(4-pyrrolidin-1-ylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate is O=C(Oc1ccc2c(c1)CCN(Cc1ccc(N3CCCC3)cc1)C2)c1ccccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-[(4-pyrrolidin-1-ylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate?
The InChIKey is CWWYAZDMIUSKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F3N2O2/c35-34(36,37)28-12-9-25(10-13-28)31-5-1-2-6-32(31)33(40)41-30-16-11-27-23-38(20-17-26(27)21-30)22-24-7-14-29(15-8-24)39-18-3-4-19-39/h1-2,5-16,21H,3-4,17-20,22-23H2.
What are the key properties of [2-[(4-pyrrolidin-1-ylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate?
[2-[(4-pyrrolidin-1-ylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate has a molecular weight of 556.63 g/mol, XLogP of 7.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-pyrrolidin-1-ylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 67595446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).