About (4R)-4-[2-(3-fluoropropyl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide
(4R)-4-[2-(3-fluoropropyl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 126668844) has the molecular formula C24H21F5N2O3S
and a molecular weight of 512.50 g/mol. Its IUPAC name is (4R)-4-[2-(3-fluoropropyl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide.
Molecular Properties
| Compound Name | (4R)-4-[2-(3-fluoropropyl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide |
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| PubChem CID | 126668844 |
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| Molecular Formula | C24H21F5N2O3S |
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| Molecular Weight | 512.50 g/mol |
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| Exact Mass | 512.12 |
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| IUPAC Name | (4R)-4-[2-(3-fluoropropyl)-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)cc1CCCF |
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| InChI | InChI=1S/C24H21F5N2O3S/c25-11-2-3-15-13-16(24(27,28)29)6-8-18(15)19-10-12-34-21-14-17(7-9-20(19)21)35(32,33)31-23-5-1-4-22(26)30-23/h1,4-9,13-14,19H,2-3,10-12H2,(H,30,31)/t19-/m1/s1 |
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| InChIKey | DNUXZPDEAPDELX-LJQANCHMSA-N |
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| XLogP | 5.86 |
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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 | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 512.50 |
| LogP ≤ 5 | 5.86 |
| 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-(3-fluoropropyl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The IUPAC name of (4R)-4-[2-(3-fluoropropyl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide (CID 126668844) is (4R)-4-[2-(3-fluoropropyl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide.
What is the SMILES notation for (4R)-4-[2-(3-fluoropropyl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The canonical SMILES for (4R)-4-[2-(3-fluoropropyl)-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)cc1CCCF.
What is the InChIKey of (4R)-4-[2-(3-fluoropropyl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide?
The InChIKey is DNUXZPDEAPDELX-LJQANCHMSA-N. The full InChI is InChI=1S/C24H21F5N2O3S/c25-11-2-3-15-13-16(24(27,28)29)6-8-18(15)19-10-12-34-21-14-17(7-9-20(19)21)35(32,33)31-23-5-1-4-22(26)30-23/h1,4-9,13-14,19H,2-3,10-12H2,(H,30,31)/t19-/m1/s1.
What are the key properties of (4R)-4-[2-(3-fluoropropyl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide?
(4R)-4-[2-(3-fluoropropyl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 512.50 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[2-(3-fluoropropyl)-4-(trifluoromethyl)phenyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 126668844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).