About methyl 3-benzyl-5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate
methyl 3-benzyl-5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate (PubChem CID 23630108) has the molecular formula C34H39ClFN3O2
and a molecular weight of 576.16 g/mol. Its IUPAC name is methyl 3-benzyl-5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate.
Molecular Properties
| Compound Name | methyl 3-benzyl-5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate |
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| PubChem CID | 23630108 |
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| Molecular Formula | C34H39ClFN3O2 |
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| Molecular Weight | 576.16 g/mol |
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| Exact Mass | 575.27 |
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| IUPAC Name | methyl 3-benzyl-5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate |
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| SMILES | COC(=O)C1(Cc2ccc(Cl)cc2)N=CN(Cc2ccccc2)C1C1CCC(C(c2cccc(F)c2)N(C)C)CC1 |
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| InChI | InChI=1S/C34H39ClFN3O2/c1-38(2)31(28-10-7-11-30(36)20-28)26-14-16-27(17-15-26)32-34(33(40)41-3,21-24-12-18-29(35)19-13-24)37-23-39(32)22-25-8-5-4-6-9-25/h4-13,18-20,23,26-27,31-32H,14-17,21-22H2,1-3H3 |
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| InChIKey | QTPBGYPVWOIAFP-UHFFFAOYSA-N |
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| XLogP | 6.96 |
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| TPSA | 45.14 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 576.16 |
| LogP ≤ 5 | 6.96 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of methyl 3-benzyl-5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate?
The IUPAC name of methyl 3-benzyl-5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate (CID 23630108) is methyl 3-benzyl-5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 3-benzyl-5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate?
The canonical SMILES for methyl 3-benzyl-5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate is COC(=O)C1(Cc2ccc(Cl)cc2)N=CN(Cc2ccccc2)C1C1CCC(C(c2cccc(F)c2)N(C)C)CC1.
What is the InChIKey of methyl 3-benzyl-5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate?
The InChIKey is QTPBGYPVWOIAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39ClFN3O2/c1-38(2)31(28-10-7-11-30(36)20-28)26-14-16-27(17-15-26)32-34(33(40)41-3,21-24-12-18-29(35)19-13-24)37-23-39(32)22-25-8-5-4-6-9-25/h4-13,18-20,23,26-27,31-32H,14-17,21-22H2,1-3H3.
What are the key properties of methyl 3-benzyl-5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate?
methyl 3-benzyl-5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate has a molecular weight of 576.16 g/mol, XLogP of 6.96, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzyl-5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate is sourced from PubChem (CID 23630108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).