About [2-amino-2-methyl-4-[5-[4-[[3-(trifluoromethyl)phenyl]methoxy]but-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate
[2-amino-2-methyl-4-[5-[4-[[3-(trifluoromethyl)phenyl]methoxy]but-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate (PubChem CID 23031466) has the molecular formula C21H25F3NO5PS
and a molecular weight of 491.47 g/mol. Its IUPAC name is [2-amino-2-methyl-4-[5-[4-[[3-(trifluoromethyl)phenyl]methoxy]but-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate.
Molecular Properties
| Compound Name | [2-amino-2-methyl-4-[5-[4-[[3-(trifluoromethyl)phenyl]methoxy]but-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate |
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| PubChem CID | 23031466 |
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| Molecular Formula | C21H25F3NO5PS |
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| Molecular Weight | 491.47 g/mol |
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| Exact Mass | 491.11 |
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| IUPAC Name | [2-amino-2-methyl-4-[5-[4-[[3-(trifluoromethyl)phenyl]methoxy]but-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate |
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| SMILES | CC(N)(CCc1ccc(C#CCCOCc2cccc(C(F)(F)F)c2)s1)COP(=O)(O)O |
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| InChI | InChI=1S/C21H25F3NO5PS/c1-20(25,15-30-31(26,27)28)11-10-19-9-8-18(32-19)7-2-3-12-29-14-16-5-4-6-17(13-16)21(22,23)24/h4-6,8-9,13H,3,10-12,14-15,25H2,1H3,(H2,26,27,28) |
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| InChIKey | ZCTZXSIWGXFOCV-UHFFFAOYSA-N |
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| XLogP | 4.48 |
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| TPSA | 102.01 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 491.47 |
| LogP ≤ 5 | 4.48 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-amino-2-methyl-4-[5-[4-[[3-(trifluoromethyl)phenyl]methoxy]but-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate?
The IUPAC name of [2-amino-2-methyl-4-[5-[4-[[3-(trifluoromethyl)phenyl]methoxy]but-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate (CID 23031466) is [2-amino-2-methyl-4-[5-[4-[[3-(trifluoromethyl)phenyl]methoxy]but-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-2-methyl-4-[5-[4-[[3-(trifluoromethyl)phenyl]methoxy]but-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-2-methyl-4-[5-[4-[[3-(trifluoromethyl)phenyl]methoxy]but-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate is CC(N)(CCc1ccc(C#CCCOCc2cccc(C(F)(F)F)c2)s1)COP(=O)(O)O.
What is the InChIKey of [2-amino-2-methyl-4-[5-[4-[[3-(trifluoromethyl)phenyl]methoxy]but-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate?
The InChIKey is ZCTZXSIWGXFOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3NO5PS/c1-20(25,15-30-31(26,27)28)11-10-19-9-8-18(32-19)7-2-3-12-29-14-16-5-4-6-17(13-16)21(22,23)24/h4-6,8-9,13H,3,10-12,14-15,25H2,1H3,(H2,26,27,28).
What are the key properties of [2-amino-2-methyl-4-[5-[4-[[3-(trifluoromethyl)phenyl]methoxy]but-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate?
[2-amino-2-methyl-4-[5-[4-[[3-(trifluoromethyl)phenyl]methoxy]but-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate has a molecular weight of 491.47 g/mol, XLogP of 4.48, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-2-methyl-4-[5-[4-[[3-(trifluoromethyl)phenyl]methoxy]but-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate is sourced from PubChem (CID 23031466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).