About (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methylamino)-N-quinolin-6-yl-3-[4-(trifluoromethyl)phenyl]propanamide
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methylamino)-N-quinolin-6-yl-3-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 59366634) has the molecular formula C26H32F3N3O2Si
and a molecular weight of 503.64 g/mol. Its IUPAC name is (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methylamino)-N-quinolin-6-yl-3-[4-(trifluoromethyl)phenyl]propanamide.
Molecular Properties
| Compound Name | (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methylamino)-N-quinolin-6-yl-3-[4-(trifluoromethyl)phenyl]propanamide |
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| PubChem CID | 59366634 |
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| Molecular Formula | C26H32F3N3O2Si |
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| Molecular Weight | 503.64 g/mol |
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| Exact Mass | 503.22 |
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| IUPAC Name | (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methylamino)-N-quinolin-6-yl-3-[4-(trifluoromethyl)phenyl]propanamide |
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| SMILES | CN[C@H](C(=O)Nc1ccc2ncccc2c1)[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(C(F)(F)F)cc1 |
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| InChI | InChI=1S/C26H32F3N3O2Si/c1-25(2,3)35(5,6)34-23(17-9-11-19(12-10-17)26(27,28)29)22(30-4)24(33)32-20-13-14-21-18(16-20)8-7-15-31-21/h7-16,22-23,30H,1-6H3,(H,32,33)/t22-,23+/m0/s1 |
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| InChIKey | DTFDZSMPTHCVKF-XZOQPEGZSA-N |
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| XLogP | 6.54 |
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| TPSA | 63.25 Ų |
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| H-Bond Donors | 2 |
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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 | 503.64 |
| LogP ≤ 5 | 6.54 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methylamino)-N-quinolin-6-yl-3-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methylamino)-N-quinolin-6-yl-3-[4-(trifluoromethyl)phenyl]propanamide (CID 59366634) is (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methylamino)-N-quinolin-6-yl-3-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methylamino)-N-quinolin-6-yl-3-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methylamino)-N-quinolin-6-yl-3-[4-(trifluoromethyl)phenyl]propanamide is CN[C@H](C(=O)Nc1ccc2ncccc2c1)[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methylamino)-N-quinolin-6-yl-3-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is DTFDZSMPTHCVKF-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H32F3N3O2Si/c1-25(2,3)35(5,6)34-23(17-9-11-19(12-10-17)26(27,28)29)22(30-4)24(33)32-20-13-14-21-18(16-20)8-7-15-31-21/h7-16,22-23,30H,1-6H3,(H,32,33)/t22-,23+/m0/s1.
What are the key properties of (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methylamino)-N-quinolin-6-yl-3-[4-(trifluoromethyl)phenyl]propanamide?
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methylamino)-N-quinolin-6-yl-3-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 503.64 g/mol, XLogP of 6.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methylamino)-N-quinolin-6-yl-3-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 59366634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).