About 1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]propan-1-one
1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]propan-1-one (PubChem CID 147281754) has the molecular formula C27H22F4N2O5S
and a molecular weight of 562.54 g/mol. Its IUPAC name is 1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]propan-1-one.
Molecular Properties
| Compound Name | 1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]propan-1-one |
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| PubChem CID | 147281754 |
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| Molecular Formula | C27H22F4N2O5S |
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| Molecular Weight | 562.54 g/mol |
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| Exact Mass | 562.12 |
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| IUPAC Name | 1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]propan-1-one |
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| SMILES | O=C(CCc1cncc(-c2ccc(OC(F)(F)F)cc2)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2cc(F)ccc2o1 |
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| InChI | InChI=1S/C27H22F4N2O5S/c28-21-6-10-25-19(13-21)14-26(37-25)39(35,36)33-11-1-2-23(33)24(34)9-3-17-12-20(16-32-15-17)18-4-7-22(8-5-18)38-27(29,30)31/h4-8,10,12-16,23H,1-3,9,11H2/t23-/m0/s1 |
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| InChIKey | CSLAWHROLODEBF-QHCPKHFHSA-N |
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| XLogP | 5.89 |
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| TPSA | 89.71 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 562.54 |
| LogP ≤ 5 | 5.89 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]propan-1-one?
The IUPAC name of 1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]propan-1-one (CID 147281754) is 1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]propan-1-one.
What is the SMILES notation for 1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]propan-1-one?
The canonical SMILES for 1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]propan-1-one is O=C(CCc1cncc(-c2ccc(OC(F)(F)F)cc2)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2cc(F)ccc2o1.
What is the InChIKey of 1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]propan-1-one?
The InChIKey is CSLAWHROLODEBF-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H22F4N2O5S/c28-21-6-10-25-19(13-21)14-26(37-25)39(35,36)33-11-1-2-23(33)24(34)9-3-17-12-20(16-32-15-17)18-4-7-22(8-5-18)38-27(29,30)31/h4-8,10,12-16,23H,1-3,9,11H2/t23-/m0/s1.
What are the key properties of 1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]propan-1-one?
1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]propan-1-one has a molecular weight of 562.54 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]propan-1-one is sourced from PubChem (CID 147281754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).