About (4E)-4-[[5-fluoro-1-methyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methoxymethyl]indol-3-yl]methylidene]-3-methyl-1,2-oxazol-5-one
(4E)-4-[[5-fluoro-1-methyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methoxymethyl]indol-3-yl]methylidene]-3-methyl-1,2-oxazol-5-one (PubChem CID 122180750) has the molecular formula C26H21F4N5O3
and a molecular weight of 527.48 g/mol. Its IUPAC name is (4E)-4-[[5-fluoro-1-methyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methoxymethyl]indol-3-yl]methylidene]-3-methyl-1,2-oxazol-5-one.
Molecular Properties
| Compound Name | (4E)-4-[[5-fluoro-1-methyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methoxymethyl]indol-3-yl]methylidene]-3-methyl-1,2-oxazol-5-one |
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| PubChem CID | 122180750 |
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| Molecular Formula | C26H21F4N5O3 |
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| Molecular Weight | 527.48 g/mol |
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| Exact Mass | 527.16 |
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| IUPAC Name | (4E)-4-[[5-fluoro-1-methyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methoxymethyl]indol-3-yl]methylidene]-3-methyl-1,2-oxazol-5-one |
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| SMILES | CC1=NOC(=O)/C1=C/c1c(COCc2cn(Cc3ccc(C(F)(F)F)cc3)nn2)n(C)c2ccc(F)cc12 |
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| InChI | InChI=1S/C26H21F4N5O3/c1-15-20(25(36)38-32-15)10-22-21-9-18(27)7-8-23(21)34(2)24(22)14-37-13-19-12-35(33-31-19)11-16-3-5-17(6-4-16)26(28,29)30/h3-10,12H,11,13-14H2,1-2H3/b20-10+ |
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| InChIKey | UOEBWTBAPFEVQR-KEBDBYFISA-N |
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| XLogP | 5.01 |
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| TPSA | 83.53 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 527.48 |
| LogP ≤ 5 | 5.01 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (4E)-4-[[5-fluoro-1-methyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methoxymethyl]indol-3-yl]methylidene]-3-methyl-1,2-oxazol-5-one?
The IUPAC name of (4E)-4-[[5-fluoro-1-methyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methoxymethyl]indol-3-yl]methylidene]-3-methyl-1,2-oxazol-5-one (CID 122180750) is (4E)-4-[[5-fluoro-1-methyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methoxymethyl]indol-3-yl]methylidene]-3-methyl-1,2-oxazol-5-one.
What is the SMILES notation for (4E)-4-[[5-fluoro-1-methyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methoxymethyl]indol-3-yl]methylidene]-3-methyl-1,2-oxazol-5-one?
The canonical SMILES for (4E)-4-[[5-fluoro-1-methyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methoxymethyl]indol-3-yl]methylidene]-3-methyl-1,2-oxazol-5-one is CC1=NOC(=O)/C1=C/c1c(COCc2cn(Cc3ccc(C(F)(F)F)cc3)nn2)n(C)c2ccc(F)cc12.
What is the InChIKey of (4E)-4-[[5-fluoro-1-methyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methoxymethyl]indol-3-yl]methylidene]-3-methyl-1,2-oxazol-5-one?
The InChIKey is UOEBWTBAPFEVQR-KEBDBYFISA-N. The full InChI is InChI=1S/C26H21F4N5O3/c1-15-20(25(36)38-32-15)10-22-21-9-18(27)7-8-23(21)34(2)24(22)14-37-13-19-12-35(33-31-19)11-16-3-5-17(6-4-16)26(28,29)30/h3-10,12H,11,13-14H2,1-2H3/b20-10+.
What are the key properties of (4E)-4-[[5-fluoro-1-methyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methoxymethyl]indol-3-yl]methylidene]-3-methyl-1,2-oxazol-5-one?
(4E)-4-[[5-fluoro-1-methyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methoxymethyl]indol-3-yl]methylidene]-3-methyl-1,2-oxazol-5-one has a molecular weight of 527.48 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[5-fluoro-1-methyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methoxymethyl]indol-3-yl]methylidene]-3-methyl-1,2-oxazol-5-one is sourced from PubChem (CID 122180750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).