About 1-(2,4-difluorocyclohexyl)-3-[[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]urea
1-(2,4-difluorocyclohexyl)-3-[[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]urea (PubChem CID 163178759) has the molecular formula C22H40F2N5O4+
and a molecular weight of 476.59 g/mol. Its IUPAC name is 1-(2,4-difluorocyclohexyl)-3-[[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]urea.
Molecular Properties
| Compound Name | 1-(2,4-difluorocyclohexyl)-3-[[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]urea |
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| PubChem CID | 163178759 |
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| Molecular Formula | C22H40F2N5O4+ |
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| Molecular Weight | 476.59 g/mol |
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| Exact Mass | 476.30 |
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| IUPAC Name | 1-(2,4-difluorocyclohexyl)-3-[[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]urea |
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| SMILES | O=C(NCC1OC(CO)C(O)C1N1CCN(C2CCCC[NH2+]2)CC1)NC1CCC(F)CC1F |
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| InChI | InChI=1S/C22H39F2N5O4/c23-14-4-5-16(15(24)11-14)27-22(32)26-12-17-20(21(31)18(13-30)33-17)29-9-7-28(8-10-29)19-3-1-2-6-25-19/h14-21,25,30-31H,1-13H2,(H2,26,27,32)/p+1 |
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| InChIKey | XZBJUPFMBPZKND-UHFFFAOYSA-O |
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| XLogP | -1.31 |
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| TPSA | 113.91 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 476.59 |
| LogP ≤ 5 | -1.31 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 1-(2,4-difluorocyclohexyl)-3-[[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]urea?
The IUPAC name of 1-(2,4-difluorocyclohexyl)-3-[[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]urea (CID 163178759) is 1-(2,4-difluorocyclohexyl)-3-[[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]urea.
What is the SMILES notation for 1-(2,4-difluorocyclohexyl)-3-[[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]urea?
The canonical SMILES for 1-(2,4-difluorocyclohexyl)-3-[[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]urea is O=C(NCC1OC(CO)C(O)C1N1CCN(C2CCCC[NH2+]2)CC1)NC1CCC(F)CC1F.
What is the InChIKey of 1-(2,4-difluorocyclohexyl)-3-[[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]urea?
The InChIKey is XZBJUPFMBPZKND-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H39F2N5O4/c23-14-4-5-16(15(24)11-14)27-22(32)26-12-17-20(21(31)18(13-30)33-17)29-9-7-28(8-10-29)19-3-1-2-6-25-19/h14-21,25,30-31H,1-13H2,(H2,26,27,32)/p+1.
What are the key properties of 1-(2,4-difluorocyclohexyl)-3-[[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]urea?
1-(2,4-difluorocyclohexyl)-3-[[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]urea has a molecular weight of 476.59 g/mol, XLogP of -1.31, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorocyclohexyl)-3-[[4-hydroxy-5-(hydroxymethyl)-3-(4-piperidin-1-ium-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]urea is sourced from PubChem (CID 163178759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).