About 2-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazol-4-yl]methoxy]phenyl]methyl-morpholin-4-ylsulfonylamino]acetic acid
2-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazol-4-yl]methoxy]phenyl]methyl-morpholin-4-ylsulfonylamino]acetic acid (PubChem CID 150193441) has the molecular formula C25H28F3N3O7S
and a molecular weight of 571.57 g/mol. Its IUPAC name is 2-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazol-4-yl]methoxy]phenyl]methyl-morpholin-4-ylsulfonylamino]acetic acid.
Molecular Properties
| Compound Name | 2-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazol-4-yl]methoxy]phenyl]methyl-morpholin-4-ylsulfonylamino]acetic acid |
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| PubChem CID | 150193441 |
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| Molecular Formula | C25H28F3N3O7S |
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| Molecular Weight | 571.57 g/mol |
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| Exact Mass | 571.16 |
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| IUPAC Name | 2-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazol-4-yl]methoxy]phenyl]methyl-morpholin-4-ylsulfonylamino]acetic acid |
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| SMILES | CC1(COc2cccc(CN(CC(=O)O)S(=O)(=O)N3CCOCC3)c2)COC(c2ccc(C(F)(F)F)cc2)=N1 |
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| InChI | InChI=1S/C25H28F3N3O7S/c1-24(17-38-23(29-24)19-5-7-20(8-6-19)25(26,27)28)16-37-21-4-2-3-18(13-21)14-31(15-22(32)33)39(34,35)30-9-11-36-12-10-30/h2-8,13H,9-12,14-17H2,1H3,(H,32,33) |
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| InChIKey | FNXWSHBGJLUIPV-UHFFFAOYSA-N |
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| XLogP | 2.78 |
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| TPSA | 117.97 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 571.57 |
| LogP ≤ 5 | 2.78 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazol-4-yl]methoxy]phenyl]methyl-morpholin-4-ylsulfonylamino]acetic acid?
The IUPAC name of 2-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazol-4-yl]methoxy]phenyl]methyl-morpholin-4-ylsulfonylamino]acetic acid (CID 150193441) is 2-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazol-4-yl]methoxy]phenyl]methyl-morpholin-4-ylsulfonylamino]acetic acid.
What is the SMILES notation for 2-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazol-4-yl]methoxy]phenyl]methyl-morpholin-4-ylsulfonylamino]acetic acid?
The canonical SMILES for 2-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazol-4-yl]methoxy]phenyl]methyl-morpholin-4-ylsulfonylamino]acetic acid is CC1(COc2cccc(CN(CC(=O)O)S(=O)(=O)N3CCOCC3)c2)COC(c2ccc(C(F)(F)F)cc2)=N1.
What is the InChIKey of 2-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazol-4-yl]methoxy]phenyl]methyl-morpholin-4-ylsulfonylamino]acetic acid?
The InChIKey is FNXWSHBGJLUIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O7S/c1-24(17-38-23(29-24)19-5-7-20(8-6-19)25(26,27)28)16-37-21-4-2-3-18(13-21)14-31(15-22(32)33)39(34,35)30-9-11-36-12-10-30/h2-8,13H,9-12,14-17H2,1H3,(H,32,33).
What are the key properties of 2-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazol-4-yl]methoxy]phenyl]methyl-morpholin-4-ylsulfonylamino]acetic acid?
2-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazol-4-yl]methoxy]phenyl]methyl-morpholin-4-ylsulfonylamino]acetic acid has a molecular weight of 571.57 g/mol, XLogP of 2.78, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazol-4-yl]methoxy]phenyl]methyl-morpholin-4-ylsulfonylamino]acetic acid is sourced from PubChem (CID 150193441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).