About 2-[4-chloro-5-[3-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]-2-methoxycarbonylthiophen-3-yl]oxyacetic acid
2-[4-chloro-5-[3-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]-2-methoxycarbonylthiophen-3-yl]oxyacetic acid (PubChem CID 68837556) has the molecular formula C26H26ClFN2O7S2
and a molecular weight of 597.09 g/mol. Its IUPAC name is 2-[4-chloro-5-[3-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]-2-methoxycarbonylthiophen-3-yl]oxyacetic acid.
Molecular Properties
| Compound Name | 2-[4-chloro-5-[3-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]-2-methoxycarbonylthiophen-3-yl]oxyacetic acid |
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| PubChem CID | 68837556 |
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| Molecular Formula | C26H26ClFN2O7S2 |
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| Molecular Weight | 597.09 g/mol |
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| Exact Mass | 596.09 |
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| IUPAC Name | 2-[4-chloro-5-[3-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]-2-methoxycarbonylthiophen-3-yl]oxyacetic acid |
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| SMILES | COC(=O)c1sc(-c2cccc(NC3CCN(S(=O)(=O)Cc4cccc(F)c4)CC3)c2)c(Cl)c1OCC(=O)O |
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| InChI | InChI=1S/C26H26ClFN2O7S2/c1-36-26(33)25-23(37-14-21(31)32)22(27)24(38-25)17-5-3-7-20(13-17)29-19-8-10-30(11-9-19)39(34,35)15-16-4-2-6-18(28)12-16/h2-7,12-13,19,29H,8-11,14-15H2,1H3,(H,31,32) |
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| InChIKey | NCCXJSPYDUZVID-UHFFFAOYSA-N |
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| XLogP | 4.86 |
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| TPSA | 122.24 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 597.09 |
| LogP ≤ 5 | 4.86 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-chloro-5-[3-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]-2-methoxycarbonylthiophen-3-yl]oxyacetic acid?
The IUPAC name of 2-[4-chloro-5-[3-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]-2-methoxycarbonylthiophen-3-yl]oxyacetic acid (CID 68837556) is 2-[4-chloro-5-[3-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]-2-methoxycarbonylthiophen-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[4-chloro-5-[3-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]-2-methoxycarbonylthiophen-3-yl]oxyacetic acid?
The canonical SMILES for 2-[4-chloro-5-[3-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]-2-methoxycarbonylthiophen-3-yl]oxyacetic acid is COC(=O)c1sc(-c2cccc(NC3CCN(S(=O)(=O)Cc4cccc(F)c4)CC3)c2)c(Cl)c1OCC(=O)O.
What is the InChIKey of 2-[4-chloro-5-[3-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]-2-methoxycarbonylthiophen-3-yl]oxyacetic acid?
The InChIKey is NCCXJSPYDUZVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN2O7S2/c1-36-26(33)25-23(37-14-21(31)32)22(27)24(38-25)17-5-3-7-20(13-17)29-19-8-10-30(11-9-19)39(34,35)15-16-4-2-6-18(28)12-16/h2-7,12-13,19,29H,8-11,14-15H2,1H3,(H,31,32).
What are the key properties of 2-[4-chloro-5-[3-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]-2-methoxycarbonylthiophen-3-yl]oxyacetic acid?
2-[4-chloro-5-[3-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]-2-methoxycarbonylthiophen-3-yl]oxyacetic acid has a molecular weight of 597.09 g/mol, XLogP of 4.86, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-[3-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-4-yl]amino]phenyl]-2-methoxycarbonylthiophen-3-yl]oxyacetic acid is sourced from PubChem (CID 68837556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).