About N-[(5-chloro-2-fluorophenyl)methyl]-1-[4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]triazole-4-carboxamide
N-[(5-chloro-2-fluorophenyl)methyl]-1-[4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]triazole-4-carboxamide (PubChem CID 118640316) has the molecular formula C23H23ClFN9O2
and a molecular weight of 511.95 g/mol. Its IUPAC name is N-[(5-chloro-2-fluorophenyl)methyl]-1-[4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]triazole-4-carboxamide.
Molecular Properties
| Compound Name | N-[(5-chloro-2-fluorophenyl)methyl]-1-[4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]triazole-4-carboxamide |
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| PubChem CID | 118640316 |
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| Molecular Formula | C23H23ClFN9O2 |
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| Molecular Weight | 511.95 g/mol |
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| Exact Mass | 511.16 |
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| IUPAC Name | N-[(5-chloro-2-fluorophenyl)methyl]-1-[4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]triazole-4-carboxamide |
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| SMILES | O=C(Cc1ccccn1)Nc1cn(CCCCn2cc(C(=O)NCc3cc(Cl)ccc3F)nn2)nn1 |
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| InChI | InChI=1S/C23H23ClFN9O2/c24-17-6-7-19(25)16(11-17)13-27-23(36)20-14-33(31-29-20)9-3-4-10-34-15-21(30-32-34)28-22(35)12-18-5-1-2-8-26-18/h1-2,5-8,11,14-15H,3-4,9-10,12-13H2,(H,27,36)(H,28,35) |
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| InChIKey | CKSHHUYQRMVCMB-UHFFFAOYSA-N |
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| XLogP | 2.65 |
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| TPSA | 132.51 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 | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 511.95 |
| LogP ≤ 5 | 2.65 |
| 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-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]triazole-4-carboxamide?
The IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-1-[4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]triazole-4-carboxamide (CID 118640316) is N-[(5-chloro-2-fluorophenyl)methyl]-1-[4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]triazole-4-carboxamide.
What is the SMILES notation for N-[(5-chloro-2-fluorophenyl)methyl]-1-[4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]triazole-4-carboxamide?
The canonical SMILES for N-[(5-chloro-2-fluorophenyl)methyl]-1-[4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]triazole-4-carboxamide is O=C(Cc1ccccn1)Nc1cn(CCCCn2cc(C(=O)NCc3cc(Cl)ccc3F)nn2)nn1.
What is the InChIKey of N-[(5-chloro-2-fluorophenyl)methyl]-1-[4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]triazole-4-carboxamide?
The InChIKey is CKSHHUYQRMVCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN9O2/c24-17-6-7-19(25)16(11-17)13-27-23(36)20-14-33(31-29-20)9-3-4-10-34-15-21(30-32-34)28-22(35)12-18-5-1-2-8-26-18/h1-2,5-8,11,14-15H,3-4,9-10,12-13H2,(H,27,36)(H,28,35).
What are the key properties of N-[(5-chloro-2-fluorophenyl)methyl]-1-[4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]triazole-4-carboxamide?
N-[(5-chloro-2-fluorophenyl)methyl]-1-[4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]triazole-4-carboxamide has a molecular weight of 511.95 g/mol, XLogP of 2.65, 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-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 118640316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).