About 5-[hydroxy(phenyl)methyl]-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzaldehyde;methanamine
5-[hydroxy(phenyl)methyl]-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzaldehyde;methanamine (PubChem CID 156814832) has the molecular formula C25H26F3N3O3
and a molecular weight of 473.50 g/mol. Its IUPAC name is 5-[hydroxy(phenyl)methyl]-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzaldehyde;methanamine.
Molecular Properties
| Compound Name | 5-[hydroxy(phenyl)methyl]-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzaldehyde;methanamine |
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| PubChem CID | 156814832 |
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| Molecular Formula | C25H26F3N3O3 |
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| Molecular Weight | 473.50 g/mol |
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| Exact Mass | 473.19 |
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| IUPAC Name | 5-[hydroxy(phenyl)methyl]-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzaldehyde;methanamine |
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| SMILES | CN.O=Cc1cc(C(O)c2ccccc2)ccc1N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1 |
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| InChI | InChI=1S/C24H21F3N2O3.CH5N/c25-24(26,27)19-7-9-22(28-13-19)32-20-10-11-29(14-20)21-8-6-17(12-18(21)15-30)23(31)16-4-2-1-3-5-16;1-2/h1-9,12-13,15,20,23,31H,10-11,14H2;2H2,1H3/t20-,23?;/m0./s1 |
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| InChIKey | PHZJDOZHEBEZIK-HAABMKSFSA-N |
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| XLogP | 4.23 |
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| TPSA | 88.68 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 473.50 |
| LogP ≤ 5 | 4.23 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[hydroxy(phenyl)methyl]-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzaldehyde;methanamine?
The IUPAC name of 5-[hydroxy(phenyl)methyl]-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzaldehyde;methanamine (CID 156814832) is 5-[hydroxy(phenyl)methyl]-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzaldehyde;methanamine.
What is the SMILES notation for 5-[hydroxy(phenyl)methyl]-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzaldehyde;methanamine?
The canonical SMILES for 5-[hydroxy(phenyl)methyl]-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzaldehyde;methanamine is CN.O=Cc1cc(C(O)c2ccccc2)ccc1N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1.
What is the InChIKey of 5-[hydroxy(phenyl)methyl]-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzaldehyde;methanamine?
The InChIKey is PHZJDOZHEBEZIK-HAABMKSFSA-N. The full InChI is InChI=1S/C24H21F3N2O3.CH5N/c25-24(26,27)19-7-9-22(28-13-19)32-20-10-11-29(14-20)21-8-6-17(12-18(21)15-30)23(31)16-4-2-1-3-5-16;1-2/h1-9,12-13,15,20,23,31H,10-11,14H2;2H2,1H3/t20-,23?;/m0./s1.
What are the key properties of 5-[hydroxy(phenyl)methyl]-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzaldehyde;methanamine?
5-[hydroxy(phenyl)methyl]-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzaldehyde;methanamine has a molecular weight of 473.50 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[hydroxy(phenyl)methyl]-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzaldehyde;methanamine is sourced from PubChem (CID 156814832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).