About 3-[4-[2-cyclopentyl-1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine
3-[4-[2-cyclopentyl-1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine (PubChem CID 59699096) has the molecular formula C34H37F4N3O2
and a molecular weight of 595.68 g/mol. Its IUPAC name is 3-[4-[2-cyclopentyl-1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine.
Molecular Properties
| Compound Name | 3-[4-[2-cyclopentyl-1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine |
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| PubChem CID | 59699096 |
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| Molecular Formula | C34H37F4N3O2 |
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| Molecular Weight | 595.68 g/mol |
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| Exact Mass | 595.28 |
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| IUPAC Name | 3-[4-[2-cyclopentyl-1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine |
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| SMILES | CCN(CC)CCCOc1ccc(-c2cn(-c3ccc(Oc4ccc(F)c(C(F)(F)F)c4)cc3)c(C3CCCC3)n2)cc1 |
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| InChI | InChI=1S/C34H37F4N3O2/c1-3-40(4-2)20-7-21-42-27-14-10-24(11-15-27)32-23-41(33(39-32)25-8-5-6-9-25)26-12-16-28(17-13-26)43-29-18-19-31(35)30(22-29)34(36,37)38/h10-19,22-23,25H,3-9,20-21H2,1-2H3 |
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| InChIKey | JSSGHEVGXFLSAY-UHFFFAOYSA-N |
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| XLogP | 9.26 |
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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 | 12 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 595.68 |
| LogP ≤ 5 | 9.26 |
| 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 3-[4-[2-cyclopentyl-1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine?
The IUPAC name of 3-[4-[2-cyclopentyl-1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine (CID 59699096) is 3-[4-[2-cyclopentyl-1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine.
What is the SMILES notation for 3-[4-[2-cyclopentyl-1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine?
The canonical SMILES for 3-[4-[2-cyclopentyl-1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine is CCN(CC)CCCOc1ccc(-c2cn(-c3ccc(Oc4ccc(F)c(C(F)(F)F)c4)cc3)c(C3CCCC3)n2)cc1.
What is the InChIKey of 3-[4-[2-cyclopentyl-1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine?
The InChIKey is JSSGHEVGXFLSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F4N3O2/c1-3-40(4-2)20-7-21-42-27-14-10-24(11-15-27)32-23-41(33(39-32)25-8-5-6-9-25)26-12-16-28(17-13-26)43-29-18-19-31(35)30(22-29)34(36,37)38/h10-19,22-23,25H,3-9,20-21H2,1-2H3.
What are the key properties of 3-[4-[2-cyclopentyl-1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine?
3-[4-[2-cyclopentyl-1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine has a molecular weight of 595.68 g/mol, XLogP of 9.26, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-cyclopentyl-1-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine is sourced from PubChem (CID 59699096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).