About (2S)-1-[[2-methoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carbaldehyde
(2S)-1-[[2-methoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carbaldehyde (PubChem CID 167005470) has the molecular formula C30H30F3NO2
and a molecular weight of 493.57 g/mol. Its IUPAC name is (2S)-1-[[2-methoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carbaldehyde.
Molecular Properties
| Compound Name | (2S)-1-[[2-methoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carbaldehyde |
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| PubChem CID | 167005470 |
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| Molecular Formula | C30H30F3NO2 |
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| Molecular Weight | 493.57 g/mol |
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| Exact Mass | 493.22 |
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| IUPAC Name | (2S)-1-[[2-methoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carbaldehyde |
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| SMILES | COc1cc(/C=C/c2cccc(-c3ccccc3)c2C)c(C(F)(F)F)cc1CN1CCCC[C@H]1C=O |
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| InChI | InChI=1S/C30H30F3NO2/c1-21-22(11-8-13-27(21)23-9-4-3-5-10-23)14-15-24-18-29(36-2)25(17-28(24)30(31,32)33)19-34-16-7-6-12-26(34)20-35/h3-5,8-11,13-15,17-18,20,26H,6-7,12,16,19H2,1-2H3/b15-14+/t26-/m0/s1 |
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| InChIKey | DBXSRTTZBJQJRD-BOMYWPOKSA-N |
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| XLogP | 7.41 |
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| TPSA | 29.54 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 493.57 |
| LogP ≤ 5 | 7.41 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-1-[[2-methoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carbaldehyde?
The IUPAC name of (2S)-1-[[2-methoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carbaldehyde (CID 167005470) is (2S)-1-[[2-methoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carbaldehyde.
What is the SMILES notation for (2S)-1-[[2-methoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carbaldehyde?
The canonical SMILES for (2S)-1-[[2-methoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carbaldehyde is COc1cc(/C=C/c2cccc(-c3ccccc3)c2C)c(C(F)(F)F)cc1CN1CCCC[C@H]1C=O.
What is the InChIKey of (2S)-1-[[2-methoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carbaldehyde?
The InChIKey is DBXSRTTZBJQJRD-BOMYWPOKSA-N. The full InChI is InChI=1S/C30H30F3NO2/c1-21-22(11-8-13-27(21)23-9-4-3-5-10-23)14-15-24-18-29(36-2)25(17-28(24)30(31,32)33)19-34-16-7-6-12-26(34)20-35/h3-5,8-11,13-15,17-18,20,26H,6-7,12,16,19H2,1-2H3/b15-14+/t26-/m0/s1.
What are the key properties of (2S)-1-[[2-methoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carbaldehyde?
(2S)-1-[[2-methoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carbaldehyde has a molecular weight of 493.57 g/mol, XLogP of 7.41, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[2-methoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carbaldehyde is sourced from PubChem (CID 167005470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).