About [(2S)-2-(4-chloro-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
[(2S)-2-(4-chloro-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 118127173) has the molecular formula C22H19ClN6O
and a molecular weight of 418.89 g/mol. Its IUPAC name is [(2S)-2-(4-chloro-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
Molecular Properties
| Compound Name | [(2S)-2-(4-chloro-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone |
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| PubChem CID | 118127173 |
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| Molecular Formula | C22H19ClN6O |
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| Molecular Weight | 418.89 g/mol |
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| Exact Mass | 418.13 |
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| IUPAC Name | [(2S)-2-(4-chloro-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone |
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| SMILES | C=C1C[C@@H](c2nc3c(Cl)cccc3[nH]2)N(C(=O)c2cc(C)ccc2-n2nccn2)C1 |
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| InChI | InChI=1S/C22H19ClN6O/c1-13-6-7-18(29-24-8-9-25-29)15(10-13)22(30)28-12-14(2)11-19(28)21-26-17-5-3-4-16(23)20(17)27-21/h3-10,19H,2,11-12H2,1H3,(H,26,27)/t19-/m0/s1 |
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| InChIKey | HTJVTFAVAXQARY-IBGZPJMESA-N |
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| XLogP | 4.25 |
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| TPSA | 79.70 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 418.89 |
| LogP ≤ 5 | 4.25 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(2S)-2-(4-chloro-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2S)-2-(4-chloro-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 118127173) is [(2S)-2-(4-chloro-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2S)-2-(4-chloro-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2S)-2-(4-chloro-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is C=C1C[C@@H](c2nc3c(Cl)cccc3[nH]2)N(C(=O)c2cc(C)ccc2-n2nccn2)C1.
What is the InChIKey of [(2S)-2-(4-chloro-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is HTJVTFAVAXQARY-IBGZPJMESA-N. The full InChI is InChI=1S/C22H19ClN6O/c1-13-6-7-18(29-24-8-9-25-29)15(10-13)22(30)28-12-14(2)11-19(28)21-26-17-5-3-4-16(23)20(17)27-21/h3-10,19H,2,11-12H2,1H3,(H,26,27)/t19-/m0/s1.
What are the key properties of [(2S)-2-(4-chloro-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[(2S)-2-(4-chloro-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 418.89 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(4-chloro-1H-benzimidazol-2-yl)-4-methylidenepyrrolidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118127173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).