About [[2-bromo-4-[(N-[5-(4-cyanophenyl)-1,3-oxazol-2-yl]-4-fluoroanilino)methyl]phenyl]-difluoromethyl]phosphonic acid
[[2-bromo-4-[(N-[5-(4-cyanophenyl)-1,3-oxazol-2-yl]-4-fluoroanilino)methyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 69464597) has the molecular formula C24H16BrF3N3O4P
and a molecular weight of 578.28 g/mol. Its IUPAC name is [[2-bromo-4-[(N-[5-(4-cyanophenyl)-1,3-oxazol-2-yl]-4-fluoroanilino)methyl]phenyl]-difluoromethyl]phosphonic acid.
Molecular Properties
| Compound Name | [[2-bromo-4-[(N-[5-(4-cyanophenyl)-1,3-oxazol-2-yl]-4-fluoroanilino)methyl]phenyl]-difluoromethyl]phosphonic acid |
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| PubChem CID | 69464597 |
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| Molecular Formula | C24H16BrF3N3O4P |
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| Molecular Weight | 578.28 g/mol |
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| Exact Mass | 577.00 |
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| IUPAC Name | [[2-bromo-4-[(N-[5-(4-cyanophenyl)-1,3-oxazol-2-yl]-4-fluoroanilino)methyl]phenyl]-difluoromethyl]phosphonic acid |
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| SMILES | N#Cc1ccc(-c2cnc(N(Cc3ccc(C(F)(F)P(=O)(O)O)c(Br)c3)c3ccc(F)cc3)o2)cc1 |
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| InChI | InChI=1S/C24H16BrF3N3O4P/c25-21-11-16(3-10-20(21)24(27,28)36(32,33)34)14-31(19-8-6-18(26)7-9-19)23-30-13-22(35-23)17-4-1-15(12-29)2-5-17/h1-11,13H,14H2,(H2,32,33,34) |
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| InChIKey | ITWVMEIQGTWLBY-UHFFFAOYSA-N |
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| XLogP | 6.68 |
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| TPSA | 110.59 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 578.28 |
| LogP ≤ 5 | 6.68 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [[2-bromo-4-[(N-[5-(4-cyanophenyl)-1,3-oxazol-2-yl]-4-fluoroanilino)methyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-[(N-[5-(4-cyanophenyl)-1,3-oxazol-2-yl]-4-fluoroanilino)methyl]phenyl]-difluoromethyl]phosphonic acid (CID 69464597) is [[2-bromo-4-[(N-[5-(4-cyanophenyl)-1,3-oxazol-2-yl]-4-fluoroanilino)methyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-4-[(N-[5-(4-cyanophenyl)-1,3-oxazol-2-yl]-4-fluoroanilino)methyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-[(N-[5-(4-cyanophenyl)-1,3-oxazol-2-yl]-4-fluoroanilino)methyl]phenyl]-difluoromethyl]phosphonic acid is N#Cc1ccc(-c2cnc(N(Cc3ccc(C(F)(F)P(=O)(O)O)c(Br)c3)c3ccc(F)cc3)o2)cc1.
What is the InChIKey of [[2-bromo-4-[(N-[5-(4-cyanophenyl)-1,3-oxazol-2-yl]-4-fluoroanilino)methyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is ITWVMEIQGTWLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrF3N3O4P/c25-21-11-16(3-10-20(21)24(27,28)36(32,33)34)14-31(19-8-6-18(26)7-9-19)23-30-13-22(35-23)17-4-1-15(12-29)2-5-17/h1-11,13H,14H2,(H2,32,33,34).
What are the key properties of [[2-bromo-4-[(N-[5-(4-cyanophenyl)-1,3-oxazol-2-yl]-4-fluoroanilino)methyl]phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-[(N-[5-(4-cyanophenyl)-1,3-oxazol-2-yl]-4-fluoroanilino)methyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 578.28 g/mol, XLogP of 6.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-[(N-[5-(4-cyanophenyl)-1,3-oxazol-2-yl]-4-fluoroanilino)methyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 69464597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).