About 3-[[1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one
3-[[1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one (PubChem CID 10053788) has the molecular formula C36H43F2N3O
and a molecular weight of 571.76 g/mol. Its IUPAC name is 3-[[1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one.
Molecular Properties
| Compound Name | 3-[[1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one |
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| PubChem CID | 10053788 |
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| Molecular Formula | C36H43F2N3O |
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| Molecular Weight | 571.76 g/mol |
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| Exact Mass | 571.34 |
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| IUPAC Name | 3-[[1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one |
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| SMILES | CC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CC1CCN(CC(C)Cc2ccc(C(C)(C)C)cc2)CC1 |
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| InChI | InChI=1S/C36H43F2N3O/c1-25(22-27-6-8-29(9-7-27)35(3,4)5)23-40-20-18-28(19-21-40)24-41-26(2)39-36(34(41)42,30-10-14-32(37)15-11-30)31-12-16-33(38)17-13-31/h6-17,25,28H,18-24H2,1-5H3 |
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| InChIKey | AMBMLDKCLSRORL-UHFFFAOYSA-N |
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| XLogP | 7.36 |
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| TPSA | 35.91 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 8 |
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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 | 571.76 |
| LogP ≤ 5 | 7.36 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of 3-[[1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one?
The IUPAC name of 3-[[1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one (CID 10053788) is 3-[[1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one.
What is the SMILES notation for 3-[[1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one?
The canonical SMILES for 3-[[1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one is CC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CC1CCN(CC(C)Cc2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of 3-[[1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one?
The InChIKey is AMBMLDKCLSRORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43F2N3O/c1-25(22-27-6-8-29(9-7-27)35(3,4)5)23-40-20-18-28(19-21-40)24-41-26(2)39-36(34(41)42,30-10-14-32(37)15-11-30)31-12-16-33(38)17-13-31/h6-17,25,28H,18-24H2,1-5H3.
What are the key properties of 3-[[1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one?
3-[[1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one has a molecular weight of 571.76 g/mol, XLogP of 7.36, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidin-4-yl]methyl]-5,5-bis(4-fluorophenyl)-2-methylimidazol-4-one is sourced from PubChem (CID 10053788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).