About (4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide
(4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 126668798) has the molecular formula C23H17F4N5O3S
and a molecular weight of 519.48 g/mol. Its IUPAC name is (4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide.
Molecular Properties
| Compound Name | (4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide |
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| PubChem CID | 126668798 |
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| Molecular Formula | C23H17F4N5O3S |
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| Molecular Weight | 519.48 g/mol |
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| Exact Mass | 519.10 |
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| IUPAC Name | (4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-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-n1ccnn1 |
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| InChI | InChI=1S/C23H17F4N5O3S/c24-21-2-1-3-22(29-21)30-36(33,34)15-5-7-18-16(8-11-35-20(18)13-15)17-6-4-14(23(25,26)27)12-19(17)32-10-9-28-31-32/h1-7,9-10,12-13,16H,8,11H2,(H,29,30)/t16-/m1/s1 |
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| InChIKey | JKJIATXPNOQKCJ-MRXNPFEDSA-N |
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| XLogP | 4.54 |
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| TPSA | 99.00 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 519.48 |
| LogP ≤ 5 | 4.54 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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)-N-(6-fluoro-2-pyridinyl)-4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide?
The IUPAC name of (4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide (CID 126668798) is (4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide.
What is the SMILES notation for (4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide?
The canonical SMILES for (4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-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-n1ccnn1.
What is the InChIKey of (4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide?
The InChIKey is JKJIATXPNOQKCJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H17F4N5O3S/c24-21-2-1-3-22(29-21)30-36(33,34)15-5-7-18-16(8-11-35-20(18)13-15)17-6-4-14(23(25,26)27)12-19(17)32-10-9-28-31-32/h1-7,9-10,12-13,16H,8,11H2,(H,29,30)/t16-/m1/s1.
What are the key properties of (4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide?
(4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 519.48 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-(6-fluoro-2-pyridinyl)-4-[2-(triazol-1-yl)-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 126668798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).