About [5-cyclopropyl-3-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1,2-oxazol-4-yl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
[5-cyclopropyl-3-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1,2-oxazol-4-yl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone (PubChem CID 142693091) has the molecular formula C24H17F6NO7S2
and a molecular weight of 609.52 g/mol. Its IUPAC name is [5-cyclopropyl-3-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1,2-oxazol-4-yl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone.
Molecular Properties
| Compound Name | [5-cyclopropyl-3-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1,2-oxazol-4-yl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone |
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| PubChem CID | 142693091 |
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| Molecular Formula | C24H17F6NO7S2 |
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| Molecular Weight | 609.52 g/mol |
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| Exact Mass | 609.04 |
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| IUPAC Name | [5-cyclopropyl-3-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1,2-oxazol-4-yl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone |
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| SMILES | CS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)c1noc(C2CC2)c1C(=O)c1ccc(C(F)(F)F)cc1S(C)(=O)=O |
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| InChI | InChI=1S/C24H17F6NO7S2/c1-39(34,35)16-9-12(23(25,26)27)5-7-14(16)20(32)18-19(31-38-22(18)11-3-4-11)21(33)15-8-6-13(24(28,29)30)10-17(15)40(2,36)37/h5-11H,3-4H2,1-2H3 |
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| InChIKey | CIRYQGLCAODTPX-UHFFFAOYSA-N |
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| XLogP | 4.86 |
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| TPSA | 128.45 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 609.52 |
| LogP ≤ 5 | 4.86 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of [5-cyclopropyl-3-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1,2-oxazol-4-yl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [5-cyclopropyl-3-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1,2-oxazol-4-yl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone (CID 142693091) is [5-cyclopropyl-3-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1,2-oxazol-4-yl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [5-cyclopropyl-3-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1,2-oxazol-4-yl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [5-cyclopropyl-3-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1,2-oxazol-4-yl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone is CS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)c1noc(C2CC2)c1C(=O)c1ccc(C(F)(F)F)cc1S(C)(=O)=O.
What is the InChIKey of [5-cyclopropyl-3-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1,2-oxazol-4-yl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone?
The InChIKey is CIRYQGLCAODTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F6NO7S2/c1-39(34,35)16-9-12(23(25,26)27)5-7-14(16)20(32)18-19(31-38-22(18)11-3-4-11)21(33)15-8-6-13(24(28,29)30)10-17(15)40(2,36)37/h5-11H,3-4H2,1-2H3.
What are the key properties of [5-cyclopropyl-3-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1,2-oxazol-4-yl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone?
[5-cyclopropyl-3-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1,2-oxazol-4-yl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone has a molecular weight of 609.52 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyclopropyl-3-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1,2-oxazol-4-yl]-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 142693091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).