About [3-cyclohexyl-4-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-5-(methylsulfanylmethyl)-4H-imidazol-5-yl] methyl carbonate
[3-cyclohexyl-4-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-5-(methylsulfanylmethyl)-4H-imidazol-5-yl] methyl carbonate (PubChem CID 69024666) has the molecular formula C29H44FN3O3S
and a molecular weight of 533.75 g/mol. Its IUPAC name is [3-cyclohexyl-4-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-5-(methylsulfanylmethyl)-4H-imidazol-5-yl] methyl carbonate.
Molecular Properties
| Compound Name | [3-cyclohexyl-4-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-5-(methylsulfanylmethyl)-4H-imidazol-5-yl] methyl carbonate |
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| PubChem CID | 69024666 |
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| Molecular Formula | C29H44FN3O3S |
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| Molecular Weight | 533.75 g/mol |
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| Exact Mass | 533.31 |
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| IUPAC Name | [3-cyclohexyl-4-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-5-(methylsulfanylmethyl)-4H-imidazol-5-yl] methyl carbonate |
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| SMILES | COC(=O)OC1(CSC)N=CN(C2CCCCC2)C1CC1CCC(C(c2ccc(F)cc2)N(C)C)CC1 |
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| InChI | InChI=1S/C29H44FN3O3S/c1-32(2)27(23-14-16-24(30)17-15-23)22-12-10-21(11-13-22)18-26-29(19-37-4,36-28(34)35-3)31-20-33(26)25-8-6-5-7-9-25/h14-17,20-22,25-27H,5-13,18-19H2,1-4H3 |
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| InChIKey | GAYPTHVCKGULTJ-UHFFFAOYSA-N |
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| XLogP | 6.51 |
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| TPSA | 54.37 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 533.75 |
| LogP ≤ 5 | 6.51 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [3-cyclohexyl-4-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-5-(methylsulfanylmethyl)-4H-imidazol-5-yl] methyl carbonate?
The IUPAC name of [3-cyclohexyl-4-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-5-(methylsulfanylmethyl)-4H-imidazol-5-yl] methyl carbonate (CID 69024666) is [3-cyclohexyl-4-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-5-(methylsulfanylmethyl)-4H-imidazol-5-yl] methyl carbonate.
What is the SMILES notation for [3-cyclohexyl-4-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-5-(methylsulfanylmethyl)-4H-imidazol-5-yl] methyl carbonate?
The canonical SMILES for [3-cyclohexyl-4-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-5-(methylsulfanylmethyl)-4H-imidazol-5-yl] methyl carbonate is COC(=O)OC1(CSC)N=CN(C2CCCCC2)C1CC1CCC(C(c2ccc(F)cc2)N(C)C)CC1.
What is the InChIKey of [3-cyclohexyl-4-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-5-(methylsulfanylmethyl)-4H-imidazol-5-yl] methyl carbonate?
The InChIKey is GAYPTHVCKGULTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44FN3O3S/c1-32(2)27(23-14-16-24(30)17-15-23)22-12-10-21(11-13-22)18-26-29(19-37-4,36-28(34)35-3)31-20-33(26)25-8-6-5-7-9-25/h14-17,20-22,25-27H,5-13,18-19H2,1-4H3.
What are the key properties of [3-cyclohexyl-4-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-5-(methylsulfanylmethyl)-4H-imidazol-5-yl] methyl carbonate?
[3-cyclohexyl-4-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-5-(methylsulfanylmethyl)-4H-imidazol-5-yl] methyl carbonate has a molecular weight of 533.75 g/mol, XLogP of 6.51, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyclohexyl-4-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-5-(methylsulfanylmethyl)-4H-imidazol-5-yl] methyl carbonate is sourced from PubChem (CID 69024666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).