About N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-(3-methyl-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl)aniline;N-methylformamide
N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-(3-methyl-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl)aniline;N-methylformamide (PubChem CID 168960955) has the molecular formula C28H31FN4O
and a molecular weight of 458.58 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-(3-methyl-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl)aniline;N-methylformamide.
Molecular Properties
| Compound Name | N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-(3-methyl-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl)aniline;N-methylformamide |
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| PubChem CID | 168960955 |
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| Molecular Formula | C28H31FN4O |
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| Molecular Weight | 458.58 g/mol |
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| Exact Mass | 458.25 |
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| IUPAC Name | N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-(3-methyl-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl)aniline;N-methylformamide |
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| SMILES | CNC=O.[H]/N=C/c1cc(C23CN(C)CC2C3c2ccccc2)c(C)cc1Nc1ccc(F)cc1 |
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| InChI | InChI=1S/C26H26FN3.C2H5NO/c1-17-12-24(29-21-10-8-20(27)9-11-21)19(14-28)13-22(17)26-16-30(2)15-23(26)25(26)18-6-4-3-5-7-18;1-3-2-4/h3-14,23,25,28-29H,15-16H2,1-2H3;2H,1H3,(H,3,4)/b28-14+; |
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| InChIKey | MOXXSLNYBWTVGG-KVQMOARXSA-N |
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| XLogP | 4.83 |
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| TPSA | 68.22 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 458.58 |
| LogP ≤ 5 | 4.83 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-(3-methyl-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl)aniline;N-methylformamide?
The IUPAC name of N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-(3-methyl-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl)aniline;N-methylformamide (CID 168960955) is N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-(3-methyl-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl)aniline;N-methylformamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-(3-methyl-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl)aniline;N-methylformamide?
The canonical SMILES for N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-(3-methyl-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl)aniline;N-methylformamide is CNC=O.[H]/N=C/c1cc(C23CN(C)CC2C3c2ccccc2)c(C)cc1Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-(3-methyl-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl)aniline;N-methylformamide?
The InChIKey is MOXXSLNYBWTVGG-KVQMOARXSA-N. The full InChI is InChI=1S/C26H26FN3.C2H5NO/c1-17-12-24(29-21-10-8-20(27)9-11-21)19(14-28)13-22(17)26-16-30(2)15-23(26)25(26)18-6-4-3-5-7-18;1-3-2-4/h3-14,23,25,28-29H,15-16H2,1-2H3;2H,1H3,(H,3,4)/b28-14+;.
What are the key properties of N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-(3-methyl-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl)aniline;N-methylformamide?
N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-(3-methyl-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl)aniline;N-methylformamide has a molecular weight of 458.58 g/mol, XLogP of 4.83, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-(3-methyl-6-phenyl-3-azabicyclo[3.1.0]hexan-1-yl)aniline;N-methylformamide is sourced from PubChem (CID 168960955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).