About 1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-(2-fluorophenyl)prop-2-en-1-one
1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-(2-fluorophenyl)prop-2-en-1-one (PubChem CID 73087412) has the molecular formula C26H16F7N3O
and a molecular weight of 519.42 g/mol. Its IUPAC name is 1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-(2-fluorophenyl)prop-2-en-1-one.
Molecular Properties
| Compound Name | 1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-(2-fluorophenyl)prop-2-en-1-one |
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| PubChem CID | 73087412 |
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| Molecular Formula | C26H16F7N3O |
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| Molecular Weight | 519.42 g/mol |
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| Exact Mass | 519.12 |
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| IUPAC Name | 1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-(2-fluorophenyl)prop-2-en-1-one |
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| SMILES | O=C(C=Cc1ccccc1F)c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccccc1 |
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| InChI | InChI=1S/C26H16F7N3O/c27-21-9-5-4-6-17(21)10-11-22(37)23-24(18-7-2-1-3-8-18)36(35-34-23)15-16-12-19(25(28,29)30)14-20(13-16)26(31,32)33/h1-14H,15H2 |
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| InChIKey | VXIPAILZQMAEFO-UHFFFAOYSA-N |
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| XLogP | 7.07 |
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| TPSA | 47.78 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 519.42 |
| LogP ≤ 5 | 7.07 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-(2-fluorophenyl)prop-2-en-1-one?
The IUPAC name of 1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-(2-fluorophenyl)prop-2-en-1-one (CID 73087412) is 1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-(2-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-(2-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for 1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-(2-fluorophenyl)prop-2-en-1-one is O=C(C=Cc1ccccc1F)c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccccc1.
What is the InChIKey of 1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-(2-fluorophenyl)prop-2-en-1-one?
The InChIKey is VXIPAILZQMAEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F7N3O/c27-21-9-5-4-6-17(21)10-11-22(37)23-24(18-7-2-1-3-8-18)36(35-34-23)15-16-12-19(25(28,29)30)14-20(13-16)26(31,32)33/h1-14H,15H2.
What are the key properties of 1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-(2-fluorophenyl)prop-2-en-1-one?
1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-(2-fluorophenyl)prop-2-en-1-one has a molecular weight of 519.42 g/mol, XLogP of 7.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-(2-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 73087412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).