About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(1-ethoxyethenyl)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(1-ethoxyethenyl)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide (PubChem CID 23502857) has the molecular formula C27H24F6N2O2
and a molecular weight of 522.49 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(1-ethoxyethenyl)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide.
Molecular Properties
| Compound Name | N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(1-ethoxyethenyl)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide |
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| PubChem CID | 23502857 |
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| Molecular Formula | C27H24F6N2O2 |
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| Molecular Weight | 522.49 g/mol |
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| Exact Mass | 522.17 |
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| IUPAC Name | N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(1-ethoxyethenyl)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide |
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| SMILES | C=C(OCC)c1cc(-c2ccccc2C)c(C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cn1 |
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| InChI | InChI=1S/C27H24F6N2O2/c1-5-37-17(3)24-13-22(21-9-7-6-8-16(21)2)23(14-34-24)25(36)35(4)15-18-10-19(26(28,29)30)12-20(11-18)27(31,32)33/h6-14H,3,5,15H2,1-2,4H3 |
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| InChIKey | PWPIJSFZOORESA-UHFFFAOYSA-N |
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| XLogP | 7.37 |
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| TPSA | 42.43 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 7 |
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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 | 522.49 |
| LogP ≤ 5 | 7.37 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(1-ethoxyethenyl)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(1-ethoxyethenyl)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide (CID 23502857) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(1-ethoxyethenyl)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(1-ethoxyethenyl)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(1-ethoxyethenyl)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide is C=C(OCC)c1cc(-c2ccccc2C)c(C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(1-ethoxyethenyl)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide?
The InChIKey is PWPIJSFZOORESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F6N2O2/c1-5-37-17(3)24-13-22(21-9-7-6-8-16(21)2)23(14-34-24)25(36)35(4)15-18-10-19(26(28,29)30)12-20(11-18)27(31,32)33/h6-14H,3,5,15H2,1-2,4H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(1-ethoxyethenyl)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(1-ethoxyethenyl)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide has a molecular weight of 522.49 g/mol, XLogP of 7.37, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-(1-ethoxyethenyl)-N-methyl-4-(2-methylphenyl)pyridine-3-carboxamide is sourced from PubChem (CID 23502857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).