About N-[3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl]-2-methylprop-2-enamide
N-[3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl]-2-methylprop-2-enamide (PubChem CID 18672830) has the molecular formula C24H27F3N4O2
and a molecular weight of 460.50 g/mol. Its IUPAC name is N-[3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl]-2-methylprop-2-enamide.
Molecular Properties
| Compound Name | N-[3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl]-2-methylprop-2-enamide |
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| PubChem CID | 18672830 |
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| Molecular Formula | C24H27F3N4O2 |
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| Molecular Weight | 460.50 g/mol |
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| Exact Mass | 460.21 |
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| IUPAC Name | N-[3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl]-2-methylprop-2-enamide |
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| SMILES | C=C(C)C(=O)NCCCc1cc(-n2nc3ccc(C(F)(F)F)cc3n2)c(O)c(C(C)(C)C)c1 |
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| InChI | InChI=1S/C24H27F3N4O2/c1-14(2)22(33)28-10-6-7-15-11-17(23(3,4)5)21(32)20(12-15)31-29-18-9-8-16(24(25,26)27)13-19(18)30-31/h8-9,11-13,32H,1,6-7,10H2,2-5H3,(H,28,33) |
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| InChIKey | DVJFDLNCWWJWRU-UHFFFAOYSA-N |
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| XLogP | 5.07 |
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| TPSA | 80.04 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 460.50 |
| LogP ≤ 5 | 5.07 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl]-2-methylprop-2-enamide?
The IUPAC name of N-[3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl]-2-methylprop-2-enamide (CID 18672830) is N-[3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl]-2-methylprop-2-enamide is C=C(C)C(=O)NCCCc1cc(-n2nc3ccc(C(F)(F)F)cc3n2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of N-[3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl]-2-methylprop-2-enamide?
The InChIKey is DVJFDLNCWWJWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O2/c1-14(2)22(33)28-10-6-7-15-11-17(23(3,4)5)21(32)20(12-15)31-29-18-9-8-16(24(25,26)27)13-19(18)30-31/h8-9,11-13,32H,1,6-7,10H2,2-5H3,(H,28,33).
What are the key properties of N-[3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl]-2-methylprop-2-enamide?
N-[3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl]-2-methylprop-2-enamide has a molecular weight of 460.50 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-tert-butyl-4-hydroxy-5-[5-(trifluoromethyl)benzotriazol-2-yl]phenyl]propyl]-2-methylprop-2-enamide is sourced from PubChem (CID 18672830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).