About 3-bromo-2-[4-(1-methylpiperidin-4-yl)butoxy]-4-[5-methyl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyridine
3-bromo-2-[4-(1-methylpiperidin-4-yl)butoxy]-4-[5-methyl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyridine (PubChem CID 67453381) has the molecular formula C26H30BrF3N4O
and a molecular weight of 551.45 g/mol. Its IUPAC name is 3-bromo-2-[4-(1-methylpiperidin-4-yl)butoxy]-4-[5-methyl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyridine.
Molecular Properties
| Compound Name | 3-bromo-2-[4-(1-methylpiperidin-4-yl)butoxy]-4-[5-methyl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyridine |
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| PubChem CID | 67453381 |
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| Molecular Formula | C26H30BrF3N4O |
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| Molecular Weight | 551.45 g/mol |
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| Exact Mass | 550.16 |
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| IUPAC Name | 3-bromo-2-[4-(1-methylpiperidin-4-yl)butoxy]-4-[5-methyl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyridine |
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| SMILES | Cc1[nH]c(-c2ccnc(OCCCCC3CCN(C)CC3)c2Br)nc1-c1cccc(C(F)(F)F)c1 |
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| InChI | InChI=1S/C26H30BrF3N4O/c1-17-23(19-7-5-8-20(16-19)26(28,29)30)33-24(32-17)21-9-12-31-25(22(21)27)35-15-4-3-6-18-10-13-34(2)14-11-18/h5,7-9,12,16,18H,3-4,6,10-11,13-15H2,1-2H3,(H,32,33) |
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| InChIKey | QQUAAVVNUORMBO-UHFFFAOYSA-N |
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| XLogP | 7.12 |
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| TPSA | 54.04 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 | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 551.45 |
| LogP ≤ 5 | 7.12 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
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-bromo-2-[4-(1-methylpiperidin-4-yl)butoxy]-4-[5-methyl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyridine?
The IUPAC name of 3-bromo-2-[4-(1-methylpiperidin-4-yl)butoxy]-4-[5-methyl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyridine (CID 67453381) is 3-bromo-2-[4-(1-methylpiperidin-4-yl)butoxy]-4-[5-methyl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyridine.
What is the SMILES notation for 3-bromo-2-[4-(1-methylpiperidin-4-yl)butoxy]-4-[5-methyl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyridine?
The canonical SMILES for 3-bromo-2-[4-(1-methylpiperidin-4-yl)butoxy]-4-[5-methyl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyridine is Cc1[nH]c(-c2ccnc(OCCCCC3CCN(C)CC3)c2Br)nc1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-bromo-2-[4-(1-methylpiperidin-4-yl)butoxy]-4-[5-methyl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyridine?
The InChIKey is QQUAAVVNUORMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrF3N4O/c1-17-23(19-7-5-8-20(16-19)26(28,29)30)33-24(32-17)21-9-12-31-25(22(21)27)35-15-4-3-6-18-10-13-34(2)14-11-18/h5,7-9,12,16,18H,3-4,6,10-11,13-15H2,1-2H3,(H,32,33).
What are the key properties of 3-bromo-2-[4-(1-methylpiperidin-4-yl)butoxy]-4-[5-methyl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyridine?
3-bromo-2-[4-(1-methylpiperidin-4-yl)butoxy]-4-[5-methyl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyridine has a molecular weight of 551.45 g/mol, XLogP of 7.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[4-(1-methylpiperidin-4-yl)butoxy]-4-[5-methyl-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]pyridine is sourced from PubChem (CID 67453381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).