About [2-chloro-6-(trifluoromethyl)phenyl]-[3-iodo-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-1-yl]methanone
[2-chloro-6-(trifluoromethyl)phenyl]-[3-iodo-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-1-yl]methanone (PubChem CID 90038225) has the molecular formula C18H9ClF3IN4O2
and a molecular weight of 532.65 g/mol. Its IUPAC name is [2-chloro-6-(trifluoromethyl)phenyl]-[3-iodo-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-1-yl]methanone.
Molecular Properties
| Compound Name | [2-chloro-6-(trifluoromethyl)phenyl]-[3-iodo-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-1-yl]methanone |
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| PubChem CID | 90038225 |
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| Molecular Formula | C18H9ClF3IN4O2 |
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| Molecular Weight | 532.65 g/mol |
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| Exact Mass | 531.94 |
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| IUPAC Name | [2-chloro-6-(trifluoromethyl)phenyl]-[3-iodo-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-1-yl]methanone |
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| SMILES | Cc1noc(-c2ccc3c(I)nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c3c2)n1 |
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| InChI | InChI=1S/C18H9ClF3IN4O2/c1-8-24-16(29-26-8)9-5-6-10-13(7-9)27(25-15(10)23)17(28)14-11(18(20,21)22)3-2-4-12(14)19/h2-7H,1H3 |
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| InChIKey | JVMWSEVIOMIDIC-UHFFFAOYSA-N |
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| XLogP | 5.36 |
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| TPSA | 73.81 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 532.65 |
| LogP ≤ 5 | 5.36 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-chloro-6-(trifluoromethyl)phenyl]-[3-iodo-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-1-yl]methanone?
The IUPAC name of [2-chloro-6-(trifluoromethyl)phenyl]-[3-iodo-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-1-yl]methanone (CID 90038225) is [2-chloro-6-(trifluoromethyl)phenyl]-[3-iodo-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-1-yl]methanone.
What is the SMILES notation for [2-chloro-6-(trifluoromethyl)phenyl]-[3-iodo-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-1-yl]methanone?
The canonical SMILES for [2-chloro-6-(trifluoromethyl)phenyl]-[3-iodo-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-1-yl]methanone is Cc1noc(-c2ccc3c(I)nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c3c2)n1.
What is the InChIKey of [2-chloro-6-(trifluoromethyl)phenyl]-[3-iodo-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-1-yl]methanone?
The InChIKey is JVMWSEVIOMIDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9ClF3IN4O2/c1-8-24-16(29-26-8)9-5-6-10-13(7-9)27(25-15(10)23)17(28)14-11(18(20,21)22)3-2-4-12(14)19/h2-7H,1H3.
What are the key properties of [2-chloro-6-(trifluoromethyl)phenyl]-[3-iodo-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-1-yl]methanone?
[2-chloro-6-(trifluoromethyl)phenyl]-[3-iodo-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-1-yl]methanone has a molecular weight of 532.65 g/mol, XLogP of 5.36, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-6-(trifluoromethyl)phenyl]-[3-iodo-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-1-yl]methanone is sourced from PubChem (CID 90038225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).