About 1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;(Z)-octadec-9-enoic acid
1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;(Z)-octadec-9-enoic acid (PubChem CID 11556695) has the molecular formula C43H68FN3O4
and a molecular weight of 710.03 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;(Z)-octadec-9-enoic acid.
Molecular Properties
| Compound Name | 1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;(Z)-octadec-9-enoic acid |
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| PubChem CID | 11556695 |
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| Molecular Formula | C43H68FN3O4 |
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| Molecular Weight | 710.03 g/mol |
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| Exact Mass | 709.52 |
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| IUPAC Name | 1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;(Z)-octadec-9-enoic acid |
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| SMILES | CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1.CCCCCCCC/C=C\CCCCCCCC(=O)O |
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| InChI | InChI=1S/C25H34FN3O2.C18H34O2/c1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-11,19,23H,12-18H2,1-3H3,(H,27,30);9-10H,2-8,11-17H2,1H3,(H,19,20)/b;10-9- |
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| InChIKey | WCWMDUMULUKOMF-SVMKZPJVSA-N |
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| XLogP | 10.77 |
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| TPSA | 82.11 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 23 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 710.03 |
| LogP ≤ 5 | 10.77 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;(Z)-octadec-9-enoic acid?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;(Z)-octadec-9-enoic acid (CID 11556695) is 1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;(Z)-octadec-9-enoic acid.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;(Z)-octadec-9-enoic acid?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;(Z)-octadec-9-enoic acid is CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1.CCCCCCCC/C=C\CCCCCCCC(=O)O.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;(Z)-octadec-9-enoic acid?
The InChIKey is WCWMDUMULUKOMF-SVMKZPJVSA-N. The full InChI is InChI=1S/C25H34FN3O2.C18H34O2/c1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-11,19,23H,12-18H2,1-3H3,(H,27,30);9-10H,2-8,11-17H2,1H3,(H,19,20)/b;10-9-.
What are the key properties of 1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;(Z)-octadec-9-enoic acid?
1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;(Z)-octadec-9-enoic acid has a molecular weight of 710.03 g/mol, XLogP of 10.77, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;(Z)-octadec-9-enoic acid is sourced from PubChem (CID 11556695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).