About 6-chloro-3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-one
6-chloro-3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-one (PubChem CID 58485994) has the molecular formula C24H22ClF3N4O3
and a molecular weight of 506.91 g/mol. Its IUPAC name is 6-chloro-3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-one.
Molecular Properties
| Compound Name | 6-chloro-3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-one |
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| PubChem CID | 58485994 |
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| Molecular Formula | C24H22ClF3N4O3 |
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| Molecular Weight | 506.91 g/mol |
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| Exact Mass | 506.13 |
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| IUPAC Name | 6-chloro-3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-one |
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| SMILES | CN(C)CCCOc1cnc(-c2cccc(Cn3c(=O)oc4cc(Cl)c(C(F)(F)F)cc43)c2)nc1 |
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| InChI | InChI=1S/C24H22ClF3N4O3/c1-31(2)7-4-8-34-17-12-29-22(30-13-17)16-6-3-5-15(9-16)14-32-20-10-18(24(26,27)28)19(25)11-21(20)35-23(32)33/h3,5-6,9-13H,4,7-8,14H2,1-2H3 |
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| InChIKey | QFKJAKXWDSEYPK-UHFFFAOYSA-N |
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| XLogP | 5.10 |
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| TPSA | 73.39 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 506.91 |
| LogP ≤ 5 | 5.10 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-chloro-3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-one?
The IUPAC name of 6-chloro-3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-one (CID 58485994) is 6-chloro-3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-chloro-3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 6-chloro-3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-one is CN(C)CCCOc1cnc(-c2cccc(Cn3c(=O)oc4cc(Cl)c(C(F)(F)F)cc43)c2)nc1.
What is the InChIKey of 6-chloro-3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-one?
The InChIKey is QFKJAKXWDSEYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N4O3/c1-31(2)7-4-8-34-17-12-29-22(30-13-17)16-6-3-5-15(9-16)14-32-20-10-18(24(26,27)28)19(25)11-21(20)35-23(32)33/h3,5-6,9-13H,4,7-8,14H2,1-2H3.
What are the key properties of 6-chloro-3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-one?
6-chloro-3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-one has a molecular weight of 506.91 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 58485994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).