About [4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidin-1-yl]-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]methanone
[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidin-1-yl]-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 70695996) has the molecular formula C24H17Cl2F5N2O3S
and a molecular weight of 579.37 g/mol. Its IUPAC name is [4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidin-1-yl]-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]methanone.
Molecular Properties
| Compound Name | [4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidin-1-yl]-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]methanone |
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| PubChem CID | 70695996 |
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| Molecular Formula | C24H17Cl2F5N2O3S |
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| Molecular Weight | 579.37 g/mol |
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| Exact Mass | 578.03 |
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| IUPAC Name | [4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidin-1-yl]-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]methanone |
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| SMILES | O=C(c1cnc(Cl)cc1C(F)(F)F)N1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1 |
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| InChI | InChI=1S/C24H17Cl2F5N2O3S/c25-14-1-4-16(5-2-14)37(35,36)23(19-11-15(27)3-6-20(19)28)7-9-33(10-8-23)22(34)17-13-32-21(26)12-18(17)24(29,30)31/h1-6,11-13H,7-10H2 |
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| InChIKey | SXUNNVLUWXSVHT-UHFFFAOYSA-N |
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| XLogP | 6.29 |
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| TPSA | 67.34 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 579.37 |
| LogP ≤ 5 | 6.29 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidin-1-yl]-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of [4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidin-1-yl]-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]methanone (CID 70695996) is [4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidin-1-yl]-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for [4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidin-1-yl]-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for [4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidin-1-yl]-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]methanone is O=C(c1cnc(Cl)cc1C(F)(F)F)N1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidin-1-yl]-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is SXUNNVLUWXSVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2F5N2O3S/c25-14-1-4-16(5-2-14)37(35,36)23(19-11-15(27)3-6-20(19)28)7-9-33(10-8-23)22(34)17-13-32-21(26)12-18(17)24(29,30)31/h1-6,11-13H,7-10H2.
What are the key properties of [4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidin-1-yl]-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]methanone?
[4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidin-1-yl]-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 579.37 g/mol, XLogP of 6.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidin-1-yl]-[6-chloro-4-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 70695996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).