About 1-(2-fluorophenyl)-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide
1-(2-fluorophenyl)-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide (PubChem CID 58355185) has the molecular formula C24H36FN5O3
and a molecular weight of 461.58 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide.
Molecular Properties
| Compound Name | 1-(2-fluorophenyl)-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide |
|---|
| PubChem CID | 58355185 |
|---|
| Molecular Formula | C24H36FN5O3 |
|---|
| Molecular Weight | 461.58 g/mol |
|---|
| Exact Mass | 461.28 |
|---|
| IUPAC Name | 1-(2-fluorophenyl)-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide |
|---|
| SMILES | COCCCCc1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](CO)C2)nnn1-c1ccccc1F |
|---|
| InChI | InChI=1S/C24H36FN5O3/c1-17(2)15-29(19-12-18(16-31)13-26-14-19)24(32)23-22(10-6-7-11-33-3)30(28-27-23)21-9-5-4-8-20(21)25/h4-5,8-9,17-19,26,31H,6-7,10-16H2,1-3H3/t18-,19+/m1/s1 |
|---|
| InChIKey | QFLWYFWXCWQEIZ-MOPGFXCFSA-N |
|---|
| XLogP | 2.44 |
|---|
| TPSA | 92.51 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 11 |
|---|
| Heavy Atoms | 33 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 461.58 |
| LogP ≤ 5 | 2.44 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze 1-(2-fluorophenyl)-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 1-(2-fluorophenyl)-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide?
The IUPAC name of 1-(2-fluorophenyl)-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide (CID 58355185) is 1-(2-fluorophenyl)-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(2-fluorophenyl)-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide?
The canonical SMILES for 1-(2-fluorophenyl)-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide is COCCCCc1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](CO)C2)nnn1-c1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide?
The InChIKey is QFLWYFWXCWQEIZ-MOPGFXCFSA-N. The full InChI is InChI=1S/C24H36FN5O3/c1-17(2)15-29(19-12-18(16-31)13-26-14-19)24(32)23-22(10-6-7-11-33-3)30(28-27-23)21-9-5-4-8-20(21)25/h4-5,8-9,17-19,26,31H,6-7,10-16H2,1-3H3/t18-,19+/m1/s1.
What are the key properties of 1-(2-fluorophenyl)-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide?
1-(2-fluorophenyl)-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide has a molecular weight of 461.58 g/mol, XLogP of 2.44, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-N-[(3S,5R)-5-(hydroxymethyl)piperidin-3-yl]-5-(4-methoxybutyl)-N-(2-methylpropyl)triazole-4-carboxamide is sourced from PubChem (CID 58355185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).