About 1-[5-fluoro-4-[4-fluoro-3-(trifluoromethoxy)phenyl]-2-methoxyphenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea
1-[5-fluoro-4-[4-fluoro-3-(trifluoromethoxy)phenyl]-2-methoxyphenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea (PubChem CID 134201173) has the molecular formula C24H18F5N5O6S
and a molecular weight of 599.49 g/mol. Its IUPAC name is 1-[5-fluoro-4-[4-fluoro-3-(trifluoromethoxy)phenyl]-2-methoxyphenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea.
Molecular Properties
| Compound Name | 1-[5-fluoro-4-[4-fluoro-3-(trifluoromethoxy)phenyl]-2-methoxyphenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea |
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| PubChem CID | 134201173 |
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| Molecular Formula | C24H18F5N5O6S |
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| Molecular Weight | 599.49 g/mol |
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| Exact Mass | 599.09 |
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| IUPAC Name | 1-[5-fluoro-4-[4-fluoro-3-(trifluoromethoxy)phenyl]-2-methoxyphenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea |
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| SMILES | CNC(=O)N(c1ccc(S(=O)(=O)Nc2ccon2)cn1)c1cc(F)c(-c2ccc(F)c(OC(F)(F)F)c2)cc1OC |
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| InChI | InChI=1S/C24H18F5N5O6S/c1-30-23(35)34(22-6-4-14(12-31-22)41(36,37)33-21-7-8-39-32-21)18-11-17(26)15(10-20(18)38-2)13-3-5-16(25)19(9-13)40-24(27,28)29/h3-12H,1-2H3,(H,30,35)(H,32,33) |
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| InChIKey | SNLDBSCWZMGMQE-UHFFFAOYSA-N |
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| XLogP | 5.20 |
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| TPSA | 135.89 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 599.49 |
| LogP ≤ 5 | 5.20 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 1-[5-fluoro-4-[4-fluoro-3-(trifluoromethoxy)phenyl]-2-methoxyphenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea?
The IUPAC name of 1-[5-fluoro-4-[4-fluoro-3-(trifluoromethoxy)phenyl]-2-methoxyphenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea (CID 134201173) is 1-[5-fluoro-4-[4-fluoro-3-(trifluoromethoxy)phenyl]-2-methoxyphenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea.
What is the SMILES notation for 1-[5-fluoro-4-[4-fluoro-3-(trifluoromethoxy)phenyl]-2-methoxyphenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea?
The canonical SMILES for 1-[5-fluoro-4-[4-fluoro-3-(trifluoromethoxy)phenyl]-2-methoxyphenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea is CNC(=O)N(c1ccc(S(=O)(=O)Nc2ccon2)cn1)c1cc(F)c(-c2ccc(F)c(OC(F)(F)F)c2)cc1OC.
What is the InChIKey of 1-[5-fluoro-4-[4-fluoro-3-(trifluoromethoxy)phenyl]-2-methoxyphenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea?
The InChIKey is SNLDBSCWZMGMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F5N5O6S/c1-30-23(35)34(22-6-4-14(12-31-22)41(36,37)33-21-7-8-39-32-21)18-11-17(26)15(10-20(18)38-2)13-3-5-16(25)19(9-13)40-24(27,28)29/h3-12H,1-2H3,(H,30,35)(H,32,33).
What are the key properties of 1-[5-fluoro-4-[4-fluoro-3-(trifluoromethoxy)phenyl]-2-methoxyphenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea?
1-[5-fluoro-4-[4-fluoro-3-(trifluoromethoxy)phenyl]-2-methoxyphenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea has a molecular weight of 599.49 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-4-[4-fluoro-3-(trifluoromethoxy)phenyl]-2-methoxyphenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea is sourced from PubChem (CID 134201173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).