About (4R)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide
(4R)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 126668958) has the molecular formula C27H19F5N2O3S
and a molecular weight of 546.52 g/mol. Its IUPAC name is (4R)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide.
Molecular Properties
| Compound Name | (4R)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide |
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| PubChem CID | 126668958 |
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| Molecular Formula | C27H19F5N2O3S |
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| Molecular Weight | 546.52 g/mol |
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| Exact Mass | 546.10 |
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| IUPAC Name | (4R)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide |
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| SMILES | O=S(=O)(Nc1cccc(F)n1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)cc1 |
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| InChI | InChI=1S/C27H19F5N2O3S/c28-18-7-4-16(5-8-18)23-14-17(27(30,31)32)6-10-20(23)21-12-13-37-24-15-19(9-11-22(21)24)38(35,36)34-26-3-1-2-25(29)33-26/h1-11,14-15,21H,12-13H2,(H,33,34)/t21-/m1/s1 |
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| InChIKey | DVWXIXNBOVVUMM-OAQYLSRUSA-N |
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| XLogP | 6.76 |
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| TPSA | 68.29 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 546.52 |
| LogP ≤ 5 | 6.76 |
| H-Bond Donors ≤ 5 | 1 |
| 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 (4R)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The IUPAC name of (4R)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide (CID 126668958) is (4R)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide.
What is the SMILES notation for (4R)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The canonical SMILES for (4R)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide is O=S(=O)(Nc1cccc(F)n1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)cc1.
What is the InChIKey of (4R)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The InChIKey is DVWXIXNBOVVUMM-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H19F5N2O3S/c28-18-7-4-16(5-8-18)23-14-17(27(30,31)32)6-10-20(23)21-12-13-37-24-15-19(9-11-22(21)24)38(35,36)34-26-3-1-2-25(29)33-26/h1-11,14-15,21H,12-13H2,(H,33,34)/t21-/m1/s1.
What are the key properties of (4R)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide?
(4R)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 546.52 g/mol, XLogP of 6.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[2-(4-fluorophenyl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 126668958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).