About 4-[[4-[(E)-N-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methylamino]butan-2-one
4-[[4-[(E)-N-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methylamino]butan-2-one (PubChem CID 89097113) has the molecular formula C27H26F4N2O2
and a molecular weight of 486.51 g/mol. Its IUPAC name is 4-[[4-[(E)-N-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methylamino]butan-2-one.
Molecular Properties
| Compound Name | 4-[[4-[(E)-N-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methylamino]butan-2-one |
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| PubChem CID | 89097113 |
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| Molecular Formula | C27H26F4N2O2 |
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| Molecular Weight | 486.51 g/mol |
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| Exact Mass | 486.19 |
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| IUPAC Name | 4-[[4-[(E)-N-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methylamino]butan-2-one |
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| SMILES | CC(=O)CCNCc1ccc(/C(C)=N/OCc2ccc(-c3ccccc3F)c(C(F)(F)F)c2)cc1 |
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| InChI | InChI=1S/C27H26F4N2O2/c1-18(34)13-14-32-16-20-7-10-22(11-8-20)19(2)33-35-17-21-9-12-23(25(15-21)27(29,30)31)24-5-3-4-6-26(24)28/h3-12,15,32H,13-14,16-17H2,1-2H3/b33-19+ |
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| InChIKey | JKCZVEXRBVUMGQ-HNSNBQBZSA-N |
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| XLogP | 6.52 |
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| TPSA | 50.69 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 486.51 |
| LogP ≤ 5 | 6.52 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[4-[(E)-N-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methylamino]butan-2-one?
The IUPAC name of 4-[[4-[(E)-N-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methylamino]butan-2-one (CID 89097113) is 4-[[4-[(E)-N-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methylamino]butan-2-one.
What is the SMILES notation for 4-[[4-[(E)-N-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methylamino]butan-2-one?
The canonical SMILES for 4-[[4-[(E)-N-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methylamino]butan-2-one is CC(=O)CCNCc1ccc(/C(C)=N/OCc2ccc(-c3ccccc3F)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[[4-[(E)-N-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methylamino]butan-2-one?
The InChIKey is JKCZVEXRBVUMGQ-HNSNBQBZSA-N. The full InChI is InChI=1S/C27H26F4N2O2/c1-18(34)13-14-32-16-20-7-10-22(11-8-20)19(2)33-35-17-21-9-12-23(25(15-21)27(29,30)31)24-5-3-4-6-26(24)28/h3-12,15,32H,13-14,16-17H2,1-2H3/b33-19+.
What are the key properties of 4-[[4-[(E)-N-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methylamino]butan-2-one?
4-[[4-[(E)-N-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methylamino]butan-2-one has a molecular weight of 486.51 g/mol, XLogP of 6.52, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(E)-N-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methylamino]butan-2-one is sourced from PubChem (CID 89097113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).