About 3-[2-fluoro-6-[3-[[4-fluoro-3-[(1-fluorocyclopropyl)sulfonylamino]piperidin-2-yl]methyl]phenyl]phenoxy]propanoic acid
3-[2-fluoro-6-[3-[[4-fluoro-3-[(1-fluorocyclopropyl)sulfonylamino]piperidin-2-yl]methyl]phenyl]phenoxy]propanoic acid (PubChem CID 169173937) has the molecular formula C24H27F3N2O5S
and a molecular weight of 512.55 g/mol. Its IUPAC name is 3-[2-fluoro-6-[3-[[4-fluoro-3-[(1-fluorocyclopropyl)sulfonylamino]piperidin-2-yl]methyl]phenyl]phenoxy]propanoic acid.
Molecular Properties
| Compound Name | 3-[2-fluoro-6-[3-[[4-fluoro-3-[(1-fluorocyclopropyl)sulfonylamino]piperidin-2-yl]methyl]phenyl]phenoxy]propanoic acid |
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| PubChem CID | 169173937 |
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| Molecular Formula | C24H27F3N2O5S |
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| Molecular Weight | 512.55 g/mol |
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| Exact Mass | 512.16 |
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| IUPAC Name | 3-[2-fluoro-6-[3-[[4-fluoro-3-[(1-fluorocyclopropyl)sulfonylamino]piperidin-2-yl]methyl]phenyl]phenoxy]propanoic acid |
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| SMILES | O=C(O)CCOc1c(F)cccc1-c1cccc(CC2NCCC(F)C2NS(=O)(=O)C2(F)CC2)c1 |
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| InChI | InChI=1S/C24H27F3N2O5S/c25-18-7-11-28-20(22(18)29-35(32,33)24(27)9-10-24)14-15-3-1-4-16(13-15)17-5-2-6-19(26)23(17)34-12-8-21(30)31/h1-6,13,18,20,22,28-29H,7-12,14H2,(H,30,31) |
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| InChIKey | XSCREQYSGNFZBT-UHFFFAOYSA-N |
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| XLogP | 3.34 |
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| TPSA | 104.73 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 512.55 |
| LogP ≤ 5 | 3.34 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 3-[2-fluoro-6-[3-[[4-fluoro-3-[(1-fluorocyclopropyl)sulfonylamino]piperidin-2-yl]methyl]phenyl]phenoxy]propanoic acid?
The IUPAC name of 3-[2-fluoro-6-[3-[[4-fluoro-3-[(1-fluorocyclopropyl)sulfonylamino]piperidin-2-yl]methyl]phenyl]phenoxy]propanoic acid (CID 169173937) is 3-[2-fluoro-6-[3-[[4-fluoro-3-[(1-fluorocyclopropyl)sulfonylamino]piperidin-2-yl]methyl]phenyl]phenoxy]propanoic acid.
What is the SMILES notation for 3-[2-fluoro-6-[3-[[4-fluoro-3-[(1-fluorocyclopropyl)sulfonylamino]piperidin-2-yl]methyl]phenyl]phenoxy]propanoic acid?
The canonical SMILES for 3-[2-fluoro-6-[3-[[4-fluoro-3-[(1-fluorocyclopropyl)sulfonylamino]piperidin-2-yl]methyl]phenyl]phenoxy]propanoic acid is O=C(O)CCOc1c(F)cccc1-c1cccc(CC2NCCC(F)C2NS(=O)(=O)C2(F)CC2)c1.
What is the InChIKey of 3-[2-fluoro-6-[3-[[4-fluoro-3-[(1-fluorocyclopropyl)sulfonylamino]piperidin-2-yl]methyl]phenyl]phenoxy]propanoic acid?
The InChIKey is XSCREQYSGNFZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O5S/c25-18-7-11-28-20(22(18)29-35(32,33)24(27)9-10-24)14-15-3-1-4-16(13-15)17-5-2-6-19(26)23(17)34-12-8-21(30)31/h1-6,13,18,20,22,28-29H,7-12,14H2,(H,30,31).
What are the key properties of 3-[2-fluoro-6-[3-[[4-fluoro-3-[(1-fluorocyclopropyl)sulfonylamino]piperidin-2-yl]methyl]phenyl]phenoxy]propanoic acid?
3-[2-fluoro-6-[3-[[4-fluoro-3-[(1-fluorocyclopropyl)sulfonylamino]piperidin-2-yl]methyl]phenyl]phenoxy]propanoic acid has a molecular weight of 512.55 g/mol, XLogP of 3.34, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-6-[3-[[4-fluoro-3-[(1-fluorocyclopropyl)sulfonylamino]piperidin-2-yl]methyl]phenyl]phenoxy]propanoic acid is sourced from PubChem (CID 169173937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).