About N-[(4-tert-butylphenyl)methyl]-2-chloro-N-[2-(3-chloro-4-fluorophenyl)ethyl]-6-(trifluoromethyl)pyridine-4-carboxamide
N-[(4-tert-butylphenyl)methyl]-2-chloro-N-[2-(3-chloro-4-fluorophenyl)ethyl]-6-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 88930093) has the molecular formula C26H24Cl2F4N2O
and a molecular weight of 527.39 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-2-chloro-N-[2-(3-chloro-4-fluorophenyl)ethyl]-6-(trifluoromethyl)pyridine-4-carboxamide.
Molecular Properties
| Compound Name | N-[(4-tert-butylphenyl)methyl]-2-chloro-N-[2-(3-chloro-4-fluorophenyl)ethyl]-6-(trifluoromethyl)pyridine-4-carboxamide |
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| PubChem CID | 88930093 |
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| Molecular Formula | C26H24Cl2F4N2O |
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| Molecular Weight | 527.39 g/mol |
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| Exact Mass | 526.12 |
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| IUPAC Name | N-[(4-tert-butylphenyl)methyl]-2-chloro-N-[2-(3-chloro-4-fluorophenyl)ethyl]-6-(trifluoromethyl)pyridine-4-carboxamide |
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| SMILES | CC(C)(C)c1ccc(CN(CCc2ccc(F)c(Cl)c2)C(=O)c2cc(Cl)nc(C(F)(F)F)c2)cc1 |
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| InChI | InChI=1S/C26H24Cl2F4N2O/c1-25(2,3)19-7-4-17(5-8-19)15-34(11-10-16-6-9-21(29)20(27)12-16)24(35)18-13-22(26(30,31)32)33-23(28)14-18/h4-9,12-14H,10-11,15H2,1-3H3 |
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| InChIKey | ZBZANFVVHWHQJE-UHFFFAOYSA-N |
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| XLogP | 7.73 |
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| TPSA | 33.20 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 527.39 |
| LogP ≤ 5 | 7.73 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-2-chloro-N-[2-(3-chloro-4-fluorophenyl)ethyl]-6-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-2-chloro-N-[2-(3-chloro-4-fluorophenyl)ethyl]-6-(trifluoromethyl)pyridine-4-carboxamide (CID 88930093) is N-[(4-tert-butylphenyl)methyl]-2-chloro-N-[2-(3-chloro-4-fluorophenyl)ethyl]-6-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-2-chloro-N-[2-(3-chloro-4-fluorophenyl)ethyl]-6-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-2-chloro-N-[2-(3-chloro-4-fluorophenyl)ethyl]-6-(trifluoromethyl)pyridine-4-carboxamide is CC(C)(C)c1ccc(CN(CCc2ccc(F)c(Cl)c2)C(=O)c2cc(Cl)nc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-2-chloro-N-[2-(3-chloro-4-fluorophenyl)ethyl]-6-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is ZBZANFVVHWHQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2F4N2O/c1-25(2,3)19-7-4-17(5-8-19)15-34(11-10-16-6-9-21(29)20(27)12-16)24(35)18-13-22(26(30,31)32)33-23(28)14-18/h4-9,12-14H,10-11,15H2,1-3H3.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-2-chloro-N-[2-(3-chloro-4-fluorophenyl)ethyl]-6-(trifluoromethyl)pyridine-4-carboxamide?
N-[(4-tert-butylphenyl)methyl]-2-chloro-N-[2-(3-chloro-4-fluorophenyl)ethyl]-6-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 527.39 g/mol, XLogP of 7.73, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-2-chloro-N-[2-(3-chloro-4-fluorophenyl)ethyl]-6-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 88930093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).