About 3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-4-[3-(trifluoromethyl)anilino]benzohydrazide
3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-4-[3-(trifluoromethyl)anilino]benzohydrazide (PubChem CID 58877360) has the molecular formula C22H19ClF4N6O3
and a molecular weight of 526.88 g/mol. Its IUPAC name is 3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-4-[3-(trifluoromethyl)anilino]benzohydrazide.
Molecular Properties
| Compound Name | 3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-4-[3-(trifluoromethyl)anilino]benzohydrazide |
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| PubChem CID | 58877360 |
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| Molecular Formula | C22H19ClF4N6O3 |
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| Molecular Weight | 526.88 g/mol |
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| Exact Mass | 526.11 |
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| IUPAC Name | 3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-4-[3-(trifluoromethyl)anilino]benzohydrazide |
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| SMILES | O=C(NNc1ncc(F)c(N2CCOCC2)n1)c1ccc(Nc2cccc(C(F)(F)F)c2)c(Cl)c1O |
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| InChI | InChI=1S/C22H19ClF4N6O3/c23-17-16(29-13-3-1-2-12(10-13)22(25,26)27)5-4-14(18(17)34)20(35)31-32-21-28-11-15(24)19(30-21)33-6-8-36-9-7-33/h1-5,10-11,29,34H,6-9H2,(H,31,35)(H,28,30,32) |
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| InChIKey | VNFRQMBKWWFSKW-UHFFFAOYSA-N |
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| XLogP | 4.33 |
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| TPSA | 111.64 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 526.88 |
| LogP ≤ 5 | 4.33 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-4-[3-(trifluoromethyl)anilino]benzohydrazide?
The IUPAC name of 3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-4-[3-(trifluoromethyl)anilino]benzohydrazide (CID 58877360) is 3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-4-[3-(trifluoromethyl)anilino]benzohydrazide.
What is the SMILES notation for 3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-4-[3-(trifluoromethyl)anilino]benzohydrazide?
The canonical SMILES for 3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-4-[3-(trifluoromethyl)anilino]benzohydrazide is O=C(NNc1ncc(F)c(N2CCOCC2)n1)c1ccc(Nc2cccc(C(F)(F)F)c2)c(Cl)c1O.
What is the InChIKey of 3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-4-[3-(trifluoromethyl)anilino]benzohydrazide?
The InChIKey is VNFRQMBKWWFSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF4N6O3/c23-17-16(29-13-3-1-2-12(10-13)22(25,26)27)5-4-14(18(17)34)20(35)31-32-21-28-11-15(24)19(30-21)33-6-8-36-9-7-33/h1-5,10-11,29,34H,6-9H2,(H,31,35)(H,28,30,32).
What are the key properties of 3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-4-[3-(trifluoromethyl)anilino]benzohydrazide?
3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-4-[3-(trifluoromethyl)anilino]benzohydrazide has a molecular weight of 526.88 g/mol, XLogP of 4.33, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-4-[3-(trifluoromethyl)anilino]benzohydrazide is sourced from PubChem (CID 58877360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).