About methyl 5-[(4-chlorophenyl)methyl]-3-cyclohexyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate
methyl 5-[(4-chlorophenyl)methyl]-3-cyclohexyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate (PubChem CID 23629884) has the molecular formula C33H43ClFN3O2
and a molecular weight of 568.18 g/mol. Its IUPAC name is methyl 5-[(4-chlorophenyl)methyl]-3-cyclohexyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate.
Molecular Properties
| Compound Name | methyl 5-[(4-chlorophenyl)methyl]-3-cyclohexyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate |
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| PubChem CID | 23629884 |
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| Molecular Formula | C33H43ClFN3O2 |
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| Molecular Weight | 568.18 g/mol |
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| Exact Mass | 567.30 |
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| IUPAC Name | methyl 5-[(4-chlorophenyl)methyl]-3-cyclohexyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate |
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| SMILES | COC(=O)C1(Cc2ccc(Cl)cc2)N=CN(C2CCCCC2)C1C1CCC(C(c2cccc(F)c2)N(C)C)CC1 |
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| InChI | InChI=1S/C33H43ClFN3O2/c1-37(2)30(26-8-7-9-28(35)20-26)24-14-16-25(17-15-24)31-33(32(39)40-3,21-23-12-18-27(34)19-13-23)36-22-38(31)29-10-5-4-6-11-29/h7-9,12-13,18-20,22,24-25,29-31H,4-6,10-11,14-17,21H2,1-3H3 |
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| InChIKey | FSEDYUOXARTCQS-UHFFFAOYSA-N |
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| XLogP | 7.09 |
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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 | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 568.18 |
| LogP ≤ 5 | 7.09 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of methyl 5-[(4-chlorophenyl)methyl]-3-cyclohexyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate?
The IUPAC name of methyl 5-[(4-chlorophenyl)methyl]-3-cyclohexyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate (CID 23629884) is methyl 5-[(4-chlorophenyl)methyl]-3-cyclohexyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 5-[(4-chlorophenyl)methyl]-3-cyclohexyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate?
The canonical SMILES for methyl 5-[(4-chlorophenyl)methyl]-3-cyclohexyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate is COC(=O)C1(Cc2ccc(Cl)cc2)N=CN(C2CCCCC2)C1C1CCC(C(c2cccc(F)c2)N(C)C)CC1.
What is the InChIKey of methyl 5-[(4-chlorophenyl)methyl]-3-cyclohexyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate?
The InChIKey is FSEDYUOXARTCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43ClFN3O2/c1-37(2)30(26-8-7-9-28(35)20-26)24-14-16-25(17-15-24)31-33(32(39)40-3,21-23-12-18-27(34)19-13-23)36-22-38(31)29-10-5-4-6-11-29/h7-9,12-13,18-20,22,24-25,29-31H,4-6,10-11,14-17,21H2,1-3H3.
What are the key properties of methyl 5-[(4-chlorophenyl)methyl]-3-cyclohexyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate?
methyl 5-[(4-chlorophenyl)methyl]-3-cyclohexyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate has a molecular weight of 568.18 g/mol, XLogP of 7.09, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-chlorophenyl)methyl]-3-cyclohexyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate is sourced from PubChem (CID 23629884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).