About [4-cyclopropylsulfonyl-2-(difluoromethoxy)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
[4-cyclopropylsulfonyl-2-(difluoromethoxy)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone (PubChem CID 59447426) has the molecular formula C26H28F5NO6S2
and a molecular weight of 609.64 g/mol. Its IUPAC name is [4-cyclopropylsulfonyl-2-(difluoromethoxy)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone.
Molecular Properties
| Compound Name | [4-cyclopropylsulfonyl-2-(difluoromethoxy)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone |
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| PubChem CID | 59447426 |
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| Molecular Formula | C26H28F5NO6S2 |
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| Molecular Weight | 609.64 g/mol |
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| Exact Mass | 609.13 |
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| IUPAC Name | [4-cyclopropylsulfonyl-2-(difluoromethoxy)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone |
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| SMILES | CC(C)(C1CCN(C(=O)c2ccc(S(=O)(=O)C3CC3)cc2OC(F)F)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1 |
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| InChI | InChI=1S/C26H28F5NO6S2/c1-25(2,40(36,37)20-5-3-4-17(14-20)26(29,30)31)16-10-12-32(13-11-16)23(33)21-9-8-19(15-22(21)38-24(27)28)39(34,35)18-6-7-18/h3-5,8-9,14-16,18,24H,6-7,10-13H2,1-2H3 |
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| InChIKey | IQMVYNQGAHJGJL-UHFFFAOYSA-N |
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| XLogP | 5.35 |
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| TPSA | 97.82 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 | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 609.64 |
| LogP ≤ 5 | 5.35 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [4-cyclopropylsulfonyl-2-(difluoromethoxy)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone?
The IUPAC name of [4-cyclopropylsulfonyl-2-(difluoromethoxy)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone (CID 59447426) is [4-cyclopropylsulfonyl-2-(difluoromethoxy)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [4-cyclopropylsulfonyl-2-(difluoromethoxy)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for [4-cyclopropylsulfonyl-2-(difluoromethoxy)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone is CC(C)(C1CCN(C(=O)c2ccc(S(=O)(=O)C3CC3)cc2OC(F)F)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [4-cyclopropylsulfonyl-2-(difluoromethoxy)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone?
The InChIKey is IQMVYNQGAHJGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F5NO6S2/c1-25(2,40(36,37)20-5-3-4-17(14-20)26(29,30)31)16-10-12-32(13-11-16)23(33)21-9-8-19(15-22(21)38-24(27)28)39(34,35)18-6-7-18/h3-5,8-9,14-16,18,24H,6-7,10-13H2,1-2H3.
What are the key properties of [4-cyclopropylsulfonyl-2-(difluoromethoxy)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone?
[4-cyclopropylsulfonyl-2-(difluoromethoxy)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone has a molecular weight of 609.64 g/mol, XLogP of 5.35, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyclopropylsulfonyl-2-(difluoromethoxy)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 59447426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).