About N'-methyl-N-[1-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethylidene]-2-(trifluoromethoxy)benzenecarboximidamide
N'-methyl-N-[1-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethylidene]-2-(trifluoromethoxy)benzenecarboximidamide (PubChem CID 118181758) has the molecular formula C24H25F6N3O
and a molecular weight of 485.47 g/mol. Its IUPAC name is N'-methyl-N-[1-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethylidene]-2-(trifluoromethoxy)benzenecarboximidamide.
Molecular Properties
| Compound Name | N'-methyl-N-[1-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethylidene]-2-(trifluoromethoxy)benzenecarboximidamide |
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| PubChem CID | 118181758 |
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| Molecular Formula | C24H25F6N3O |
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| Molecular Weight | 485.47 g/mol |
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| Exact Mass | 485.19 |
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| IUPAC Name | N'-methyl-N-[1-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethylidene]-2-(trifluoromethoxy)benzenecarboximidamide |
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| SMILES | C/N=C(/N=C(\C)c1ccc(N2CCCCC2C)c(C(F)(F)F)c1)c1ccccc1OC(F)(F)F |
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| InChI | InChI=1S/C24H25F6N3O/c1-15-8-6-7-13-33(15)20-12-11-17(14-19(20)23(25,26)27)16(2)32-22(31-3)18-9-4-5-10-21(18)34-24(28,29)30/h4-5,9-12,14-15H,6-8,13H2,1-3H3/b31-22+,32-16+ |
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| InChIKey | OBMRKJQRAZMJTN-XLPKQKHQSA-N |
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| XLogP | 6.87 |
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| TPSA | 37.19 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 485.47 |
| LogP ≤ 5 | 6.87 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N'-methyl-N-[1-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethylidene]-2-(trifluoromethoxy)benzenecarboximidamide?
The IUPAC name of N'-methyl-N-[1-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethylidene]-2-(trifluoromethoxy)benzenecarboximidamide (CID 118181758) is N'-methyl-N-[1-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethylidene]-2-(trifluoromethoxy)benzenecarboximidamide.
What is the SMILES notation for N'-methyl-N-[1-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethylidene]-2-(trifluoromethoxy)benzenecarboximidamide?
The canonical SMILES for N'-methyl-N-[1-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethylidene]-2-(trifluoromethoxy)benzenecarboximidamide is C/N=C(/N=C(\C)c1ccc(N2CCCCC2C)c(C(F)(F)F)c1)c1ccccc1OC(F)(F)F.
What is the InChIKey of N'-methyl-N-[1-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethylidene]-2-(trifluoromethoxy)benzenecarboximidamide?
The InChIKey is OBMRKJQRAZMJTN-XLPKQKHQSA-N. The full InChI is InChI=1S/C24H25F6N3O/c1-15-8-6-7-13-33(15)20-12-11-17(14-19(20)23(25,26)27)16(2)32-22(31-3)18-9-4-5-10-21(18)34-24(28,29)30/h4-5,9-12,14-15H,6-8,13H2,1-3H3/b31-22+,32-16+.
What are the key properties of N'-methyl-N-[1-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethylidene]-2-(trifluoromethoxy)benzenecarboximidamide?
N'-methyl-N-[1-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethylidene]-2-(trifluoromethoxy)benzenecarboximidamide has a molecular weight of 485.47 g/mol, XLogP of 6.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[1-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]ethylidene]-2-(trifluoromethoxy)benzenecarboximidamide is sourced from PubChem (CID 118181758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).