About 1-[1-(1-benzofuran-2-ylsulfinyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]propan-1-one;hydrate
1-[1-(1-benzofuran-2-ylsulfinyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]propan-1-one;hydrate (PubChem CID 158423762) has the molecular formula C29H28F3NO4S2
and a molecular weight of 575.67 g/mol. Its IUPAC name is 1-[1-(1-benzofuran-2-ylsulfinyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]propan-1-one;hydrate.
Molecular Properties
| Compound Name | 1-[1-(1-benzofuran-2-ylsulfinyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]propan-1-one;hydrate |
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| PubChem CID | 158423762 |
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| Molecular Formula | C29H28F3NO4S2 |
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| Molecular Weight | 575.67 g/mol |
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| Exact Mass | 575.14 |
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| IUPAC Name | 1-[1-(1-benzofuran-2-ylsulfinyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]propan-1-one;hydrate |
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| SMILES | O.O=C(CCc1cccc(CSc2ccc(C(F)(F)F)cc2)c1)C1CCCN1S(=O)c1cc2ccccc2o1 |
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| InChI | InChI=1S/C29H26F3NO3S2.H2O/c30-29(31,32)23-11-13-24(14-12-23)37-19-21-6-3-5-20(17-21)10-15-26(34)25-8-4-16-33(25)38(35)28-18-22-7-1-2-9-27(22)36-28;/h1-3,5-7,9,11-14,17-18,25H,4,8,10,15-16,19H2;1H2 |
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| InChIKey | MAKDTQAHHTVWMK-UHFFFAOYSA-N |
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| XLogP | 6.61 |
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| TPSA | 82.02 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 9 |
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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 | 575.67 |
| LogP ≤ 5 | 6.61 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 1-[1-(1-benzofuran-2-ylsulfinyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]propan-1-one;hydrate?
The IUPAC name of 1-[1-(1-benzofuran-2-ylsulfinyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]propan-1-one;hydrate (CID 158423762) is 1-[1-(1-benzofuran-2-ylsulfinyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]propan-1-one;hydrate.
What is the SMILES notation for 1-[1-(1-benzofuran-2-ylsulfinyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]propan-1-one;hydrate?
The canonical SMILES for 1-[1-(1-benzofuran-2-ylsulfinyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]propan-1-one;hydrate is O.O=C(CCc1cccc(CSc2ccc(C(F)(F)F)cc2)c1)C1CCCN1S(=O)c1cc2ccccc2o1.
What is the InChIKey of 1-[1-(1-benzofuran-2-ylsulfinyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]propan-1-one;hydrate?
The InChIKey is MAKDTQAHHTVWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3NO3S2.H2O/c30-29(31,32)23-11-13-24(14-12-23)37-19-21-6-3-5-20(17-21)10-15-26(34)25-8-4-16-33(25)38(35)28-18-22-7-1-2-9-27(22)36-28;/h1-3,5-7,9,11-14,17-18,25H,4,8,10,15-16,19H2;1H2.
What are the key properties of 1-[1-(1-benzofuran-2-ylsulfinyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]propan-1-one;hydrate?
1-[1-(1-benzofuran-2-ylsulfinyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]propan-1-one;hydrate has a molecular weight of 575.67 g/mol, XLogP of 6.61, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-benzofuran-2-ylsulfinyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]propan-1-one;hydrate is sourced from PubChem (CID 158423762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).