About N-[(5-chloro-2-fluorophenyl)methyl]-1-[4-[4-[[2-(3-fluoroazetidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide
N-[(5-chloro-2-fluorophenyl)methyl]-1-[4-[4-[[2-(3-fluoroazetidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide (PubChem CID 118640761) has the molecular formula C21H24ClF2N9O2
and a molecular weight of 507.93 g/mol. Its IUPAC name is N-[(5-chloro-2-fluorophenyl)methyl]-1-[4-[4-[[2-(3-fluoroazetidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide.
Molecular Properties
| Compound Name | N-[(5-chloro-2-fluorophenyl)methyl]-1-[4-[4-[[2-(3-fluoroazetidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide |
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| PubChem CID | 118640761 |
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| Molecular Formula | C21H24ClF2N9O2 |
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| Molecular Weight | 507.93 g/mol |
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| Exact Mass | 507.17 |
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| IUPAC Name | N-[(5-chloro-2-fluorophenyl)methyl]-1-[4-[4-[[2-(3-fluoroazetidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide |
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| SMILES | O=C(CN1CC(F)C1)Nc1cn(CCCCn2cc(C(=O)NCc3cc(Cl)ccc3F)nn2)nn1 |
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| InChI | InChI=1S/C21H24ClF2N9O2/c22-15-3-4-17(24)14(7-15)8-25-21(35)18-11-32(29-27-18)5-1-2-6-33-12-19(28-30-33)26-20(34)13-31-9-16(23)10-31/h3-4,7,11-12,16H,1-2,5-6,8-10,13H2,(H,25,35)(H,26,34) |
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| InChIKey | XKTIBEHWFKIGRX-UHFFFAOYSA-N |
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| XLogP | 1.66 |
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| TPSA | 122.86 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 507.93 |
| LogP ≤ 5 | 1.66 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-1-[4-[4-[[2-(3-fluoroazetidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide?
The IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-1-[4-[4-[[2-(3-fluoroazetidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide (CID 118640761) is N-[(5-chloro-2-fluorophenyl)methyl]-1-[4-[4-[[2-(3-fluoroazetidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide.
What is the SMILES notation for N-[(5-chloro-2-fluorophenyl)methyl]-1-[4-[4-[[2-(3-fluoroazetidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide?
The canonical SMILES for N-[(5-chloro-2-fluorophenyl)methyl]-1-[4-[4-[[2-(3-fluoroazetidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide is O=C(CN1CC(F)C1)Nc1cn(CCCCn2cc(C(=O)NCc3cc(Cl)ccc3F)nn2)nn1.
What is the InChIKey of N-[(5-chloro-2-fluorophenyl)methyl]-1-[4-[4-[[2-(3-fluoroazetidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide?
The InChIKey is XKTIBEHWFKIGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF2N9O2/c22-15-3-4-17(24)14(7-15)8-25-21(35)18-11-32(29-27-18)5-1-2-6-33-12-19(28-30-33)26-20(34)13-31-9-16(23)10-31/h3-4,7,11-12,16H,1-2,5-6,8-10,13H2,(H,25,35)(H,26,34).
What are the key properties of N-[(5-chloro-2-fluorophenyl)methyl]-1-[4-[4-[[2-(3-fluoroazetidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide?
N-[(5-chloro-2-fluorophenyl)methyl]-1-[4-[4-[[2-(3-fluoroazetidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide has a molecular weight of 507.93 g/mol, XLogP of 1.66, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-fluorophenyl)methyl]-1-[4-[4-[[2-(3-fluoroazetidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 118640761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).