About 7-chloro-5-[(1-methylpiperidin-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
7-chloro-5-[(1-methylpiperidin-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde (PubChem CID 174539886) has the molecular formula C24H26ClF3N2O2
and a molecular weight of 466.93 g/mol. Its IUPAC name is 7-chloro-5-[(1-methylpiperidin-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde.
Molecular Properties
| Compound Name | 7-chloro-5-[(1-methylpiperidin-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde |
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| PubChem CID | 174539886 |
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| Molecular Formula | C24H26ClF3N2O2 |
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| Molecular Weight | 466.93 g/mol |
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| Exact Mass | 466.16 |
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| IUPAC Name | 7-chloro-5-[(1-methylpiperidin-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde |
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| SMILES | CN1CCC(Cc2cc(Cl)c3c(c2)CN(Cc2ccc(OC(F)(F)F)cc2)C3C=O)CC1 |
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| InChI | InChI=1S/C24H26ClF3N2O2/c1-29-8-6-16(7-9-29)10-18-11-19-14-30(22(15-31)23(19)21(25)12-18)13-17-2-4-20(5-3-17)32-24(26,27)28/h2-5,11-12,15-16,22H,6-10,13-14H2,1H3 |
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| InChIKey | RYPFUFXKRYTYTH-UHFFFAOYSA-N |
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| XLogP | 5.38 |
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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 | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 466.93 |
| LogP ≤ 5 | 5.38 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 7-chloro-5-[(1-methylpiperidin-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The IUPAC name of 7-chloro-5-[(1-methylpiperidin-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde (CID 174539886) is 7-chloro-5-[(1-methylpiperidin-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde.
What is the SMILES notation for 7-chloro-5-[(1-methylpiperidin-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The canonical SMILES for 7-chloro-5-[(1-methylpiperidin-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde is CN1CCC(Cc2cc(Cl)c3c(c2)CN(Cc2ccc(OC(F)(F)F)cc2)C3C=O)CC1.
What is the InChIKey of 7-chloro-5-[(1-methylpiperidin-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
The InChIKey is RYPFUFXKRYTYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF3N2O2/c1-29-8-6-16(7-9-29)10-18-11-19-14-30(22(15-31)23(19)21(25)12-18)13-17-2-4-20(5-3-17)32-24(26,27)28/h2-5,11-12,15-16,22H,6-10,13-14H2,1H3.
What are the key properties of 7-chloro-5-[(1-methylpiperidin-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?
7-chloro-5-[(1-methylpiperidin-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde has a molecular weight of 466.93 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-[(1-methylpiperidin-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-1-carbaldehyde is sourced from PubChem (CID 174539886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).