About N,N-diethyl-3-[4-[1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]-2-(2-methylpropyl)imidazol-4-yl]phenoxy]propan-1-amine
N,N-diethyl-3-[4-[1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]-2-(2-methylpropyl)imidazol-4-yl]phenoxy]propan-1-amine (PubChem CID 59699221) has the molecular formula C33H37F4N3O2
and a molecular weight of 583.67 g/mol. Its IUPAC name is N,N-diethyl-3-[4-[1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]-2-(2-methylpropyl)imidazol-4-yl]phenoxy]propan-1-amine.
Molecular Properties
| Compound Name | N,N-diethyl-3-[4-[1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]-2-(2-methylpropyl)imidazol-4-yl]phenoxy]propan-1-amine |
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| PubChem CID | 59699221 |
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| Molecular Formula | C33H37F4N3O2 |
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| Molecular Weight | 583.67 g/mol |
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| Exact Mass | 583.28 |
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| IUPAC Name | N,N-diethyl-3-[4-[1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]-2-(2-methylpropyl)imidazol-4-yl]phenoxy]propan-1-amine |
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| SMILES | CCN(CC)CCCOc1ccc(-c2cn(-c3ccc(Oc4ccc(F)c(C(F)(F)F)c4)cc3)c(CC(C)C)n2)cc1 |
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| InChI | InChI=1S/C33H37F4N3O2/c1-5-39(6-2)18-7-19-41-26-12-8-24(9-13-26)31-22-40(32(38-31)20-23(3)4)25-10-14-27(15-11-25)42-28-16-17-30(34)29(21-28)33(35,36)37/h8-17,21-23H,5-7,18-20H2,1-4H3 |
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| InChIKey | YIRFTESWMCOETD-UHFFFAOYSA-N |
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| XLogP | 8.80 |
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| TPSA | 39.52 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 583.67 |
| LogP ≤ 5 | 8.80 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N,N-diethyl-3-[4-[1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]-2-(2-methylpropyl)imidazol-4-yl]phenoxy]propan-1-amine?
The IUPAC name of N,N-diethyl-3-[4-[1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]-2-(2-methylpropyl)imidazol-4-yl]phenoxy]propan-1-amine (CID 59699221) is N,N-diethyl-3-[4-[1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]-2-(2-methylpropyl)imidazol-4-yl]phenoxy]propan-1-amine.
What is the SMILES notation for N,N-diethyl-3-[4-[1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]-2-(2-methylpropyl)imidazol-4-yl]phenoxy]propan-1-amine?
The canonical SMILES for N,N-diethyl-3-[4-[1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]-2-(2-methylpropyl)imidazol-4-yl]phenoxy]propan-1-amine is CCN(CC)CCCOc1ccc(-c2cn(-c3ccc(Oc4ccc(F)c(C(F)(F)F)c4)cc3)c(CC(C)C)n2)cc1.
What is the InChIKey of N,N-diethyl-3-[4-[1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]-2-(2-methylpropyl)imidazol-4-yl]phenoxy]propan-1-amine?
The InChIKey is YIRFTESWMCOETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F4N3O2/c1-5-39(6-2)18-7-19-41-26-12-8-24(9-13-26)31-22-40(32(38-31)20-23(3)4)25-10-14-27(15-11-25)42-28-16-17-30(34)29(21-28)33(35,36)37/h8-17,21-23H,5-7,18-20H2,1-4H3.
What are the key properties of N,N-diethyl-3-[4-[1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]-2-(2-methylpropyl)imidazol-4-yl]phenoxy]propan-1-amine?
N,N-diethyl-3-[4-[1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]-2-(2-methylpropyl)imidazol-4-yl]phenoxy]propan-1-amine has a molecular weight of 583.67 g/mol, XLogP of 8.80, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[4-[1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]-2-(2-methylpropyl)imidazol-4-yl]phenoxy]propan-1-amine is sourced from PubChem (CID 59699221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).