About N-[(4-tert-butylphenyl)methyl]-6-chloro-3-(methylamino)-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyridine-2-carboxamide
N-[(4-tert-butylphenyl)methyl]-6-chloro-3-(methylamino)-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyridine-2-carboxamide (PubChem CID 91043006) has the molecular formula C27H29ClF3N3O2
and a molecular weight of 520.00 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-6-chloro-3-(methylamino)-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyridine-2-carboxamide.
Molecular Properties
| Compound Name | N-[(4-tert-butylphenyl)methyl]-6-chloro-3-(methylamino)-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyridine-2-carboxamide |
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| PubChem CID | 91043006 |
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| Molecular Formula | C27H29ClF3N3O2 |
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| Molecular Weight | 520.00 g/mol |
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| Exact Mass | 519.19 |
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| IUPAC Name | N-[(4-tert-butylphenyl)methyl]-6-chloro-3-(methylamino)-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyridine-2-carboxamide |
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| SMILES | CNc1ccc(Cl)nc1C(=O)N(CCc1cccc(OC(F)(F)F)c1)Cc1ccc(C(C)(C)C)cc1 |
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| InChI | InChI=1S/C27H29ClF3N3O2/c1-26(2,3)20-10-8-19(9-11-20)17-34(25(35)24-22(32-4)12-13-23(28)33-24)15-14-18-6-5-7-21(16-18)36-27(29,30)31/h5-13,16,32H,14-15,17H2,1-4H3 |
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| InChIKey | FDVUWXUIYBYDHP-UHFFFAOYSA-N |
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| XLogP | 6.86 |
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| TPSA | 54.46 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 520.00 |
| LogP ≤ 5 | 6.86 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
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]-6-chloro-3-(methylamino)-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyridine-2-carboxamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-6-chloro-3-(methylamino)-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyridine-2-carboxamide (CID 91043006) is N-[(4-tert-butylphenyl)methyl]-6-chloro-3-(methylamino)-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-6-chloro-3-(methylamino)-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyridine-2-carboxamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-6-chloro-3-(methylamino)-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyridine-2-carboxamide is CNc1ccc(Cl)nc1C(=O)N(CCc1cccc(OC(F)(F)F)c1)Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-6-chloro-3-(methylamino)-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyridine-2-carboxamide?
The InChIKey is FDVUWXUIYBYDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF3N3O2/c1-26(2,3)20-10-8-19(9-11-20)17-34(25(35)24-22(32-4)12-13-23(28)33-24)15-14-18-6-5-7-21(16-18)36-27(29,30)31/h5-13,16,32H,14-15,17H2,1-4H3.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-6-chloro-3-(methylamino)-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyridine-2-carboxamide?
N-[(4-tert-butylphenyl)methyl]-6-chloro-3-(methylamino)-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyridine-2-carboxamide has a molecular weight of 520.00 g/mol, XLogP of 6.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-6-chloro-3-(methylamino)-N-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyridine-2-carboxamide is sourced from PubChem (CID 91043006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).