About [1-[6-[[1-(2-cyclohexyl-5-methylphenoxy)cyclopropanecarbonyl]sulfamoyl]-2-pyridinyl]-4-(fluoromethyl)piperidin-4-yl] carbamate
[1-[6-[[1-(2-cyclohexyl-5-methylphenoxy)cyclopropanecarbonyl]sulfamoyl]-2-pyridinyl]-4-(fluoromethyl)piperidin-4-yl] carbamate (PubChem CID 154940866) has the molecular formula C29H37FN4O6S
and a molecular weight of 588.70 g/mol. Its IUPAC name is [1-[6-[[1-(2-cyclohexyl-5-methylphenoxy)cyclopropanecarbonyl]sulfamoyl]-2-pyridinyl]-4-(fluoromethyl)piperidin-4-yl] carbamate.
Molecular Properties
| Compound Name | [1-[6-[[1-(2-cyclohexyl-5-methylphenoxy)cyclopropanecarbonyl]sulfamoyl]-2-pyridinyl]-4-(fluoromethyl)piperidin-4-yl] carbamate |
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| PubChem CID | 154940866 |
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| Molecular Formula | C29H37FN4O6S |
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| Molecular Weight | 588.70 g/mol |
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| Exact Mass | 588.24 |
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| IUPAC Name | [1-[6-[[1-(2-cyclohexyl-5-methylphenoxy)cyclopropanecarbonyl]sulfamoyl]-2-pyridinyl]-4-(fluoromethyl)piperidin-4-yl] carbamate |
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| SMILES | Cc1ccc(C2CCCCC2)c(OC2(C(=O)NS(=O)(=O)c3cccc(N4CCC(CF)(OC(N)=O)CC4)n3)CC2)c1 |
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| InChI | InChI=1S/C29H37FN4O6S/c1-20-10-11-22(21-6-3-2-4-7-21)23(18-20)39-29(12-13-29)26(35)33-41(37,38)25-9-5-8-24(32-25)34-16-14-28(19-30,15-17-34)40-27(31)36/h5,8-11,18,21H,2-4,6-7,12-17,19H2,1H3,(H2,31,36)(H,33,35) |
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| InChIKey | CEGVGNDIMLEOAV-UHFFFAOYSA-N |
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| XLogP | 4.26 |
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| TPSA | 140.92 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 588.70 |
| LogP ≤ 5 | 4.26 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of [1-[6-[[1-(2-cyclohexyl-5-methylphenoxy)cyclopropanecarbonyl]sulfamoyl]-2-pyridinyl]-4-(fluoromethyl)piperidin-4-yl] carbamate?
The IUPAC name of [1-[6-[[1-(2-cyclohexyl-5-methylphenoxy)cyclopropanecarbonyl]sulfamoyl]-2-pyridinyl]-4-(fluoromethyl)piperidin-4-yl] carbamate (CID 154940866) is [1-[6-[[1-(2-cyclohexyl-5-methylphenoxy)cyclopropanecarbonyl]sulfamoyl]-2-pyridinyl]-4-(fluoromethyl)piperidin-4-yl] carbamate.
What is the SMILES notation for [1-[6-[[1-(2-cyclohexyl-5-methylphenoxy)cyclopropanecarbonyl]sulfamoyl]-2-pyridinyl]-4-(fluoromethyl)piperidin-4-yl] carbamate?
The canonical SMILES for [1-[6-[[1-(2-cyclohexyl-5-methylphenoxy)cyclopropanecarbonyl]sulfamoyl]-2-pyridinyl]-4-(fluoromethyl)piperidin-4-yl] carbamate is Cc1ccc(C2CCCCC2)c(OC2(C(=O)NS(=O)(=O)c3cccc(N4CCC(CF)(OC(N)=O)CC4)n3)CC2)c1.
What is the InChIKey of [1-[6-[[1-(2-cyclohexyl-5-methylphenoxy)cyclopropanecarbonyl]sulfamoyl]-2-pyridinyl]-4-(fluoromethyl)piperidin-4-yl] carbamate?
The InChIKey is CEGVGNDIMLEOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN4O6S/c1-20-10-11-22(21-6-3-2-4-7-21)23(18-20)39-29(12-13-29)26(35)33-41(37,38)25-9-5-8-24(32-25)34-16-14-28(19-30,15-17-34)40-27(31)36/h5,8-11,18,21H,2-4,6-7,12-17,19H2,1H3,(H2,31,36)(H,33,35).
What are the key properties of [1-[6-[[1-(2-cyclohexyl-5-methylphenoxy)cyclopropanecarbonyl]sulfamoyl]-2-pyridinyl]-4-(fluoromethyl)piperidin-4-yl] carbamate?
[1-[6-[[1-(2-cyclohexyl-5-methylphenoxy)cyclopropanecarbonyl]sulfamoyl]-2-pyridinyl]-4-(fluoromethyl)piperidin-4-yl] carbamate has a molecular weight of 588.70 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[[1-(2-cyclohexyl-5-methylphenoxy)cyclopropanecarbonyl]sulfamoyl]-2-pyridinyl]-4-(fluoromethyl)piperidin-4-yl] carbamate is sourced from PubChem (CID 154940866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).