About [2-amino-2-methyl-4-[1-methyl-5-[5-[3-(trifluoromethyl)phenyl]pentanoyl]pyrrol-2-yl]butyl] dihydrogen phosphate
[2-amino-2-methyl-4-[1-methyl-5-[5-[3-(trifluoromethyl)phenyl]pentanoyl]pyrrol-2-yl]butyl] dihydrogen phosphate (PubChem CID 23031577) has the molecular formula C22H30F3N2O5P
and a molecular weight of 490.46 g/mol. Its IUPAC name is [2-amino-2-methyl-4-[1-methyl-5-[5-[3-(trifluoromethyl)phenyl]pentanoyl]pyrrol-2-yl]butyl] dihydrogen phosphate.
Molecular Properties
| Compound Name | [2-amino-2-methyl-4-[1-methyl-5-[5-[3-(trifluoromethyl)phenyl]pentanoyl]pyrrol-2-yl]butyl] dihydrogen phosphate |
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| PubChem CID | 23031577 |
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| Molecular Formula | C22H30F3N2O5P |
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| Molecular Weight | 490.46 g/mol |
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| Exact Mass | 490.18 |
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| IUPAC Name | [2-amino-2-methyl-4-[1-methyl-5-[5-[3-(trifluoromethyl)phenyl]pentanoyl]pyrrol-2-yl]butyl] dihydrogen phosphate |
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| SMILES | Cn1c(CCC(C)(N)COP(=O)(O)O)ccc1C(=O)CCCCc1cccc(C(F)(F)F)c1 |
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| InChI | InChI=1S/C22H30F3N2O5P/c1-21(26,15-32-33(29,30)31)13-12-18-10-11-19(27(18)2)20(28)9-4-3-6-16-7-5-8-17(14-16)22(23,24)25/h5,7-8,10-11,14H,3-4,6,9,12-13,15,26H2,1-2H3,(H2,29,30,31) |
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| InChIKey | WRYWXKGCULZXPB-UHFFFAOYSA-N |
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| XLogP | 4.40 |
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| TPSA | 114.78 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 33 |
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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 | 490.46 |
| LogP ≤ 5 | 4.40 |
| 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'} |
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Frequently Asked Questions
What is the IUPAC name of [2-amino-2-methyl-4-[1-methyl-5-[5-[3-(trifluoromethyl)phenyl]pentanoyl]pyrrol-2-yl]butyl] dihydrogen phosphate?
The IUPAC name of [2-amino-2-methyl-4-[1-methyl-5-[5-[3-(trifluoromethyl)phenyl]pentanoyl]pyrrol-2-yl]butyl] dihydrogen phosphate (CID 23031577) is [2-amino-2-methyl-4-[1-methyl-5-[5-[3-(trifluoromethyl)phenyl]pentanoyl]pyrrol-2-yl]butyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-2-methyl-4-[1-methyl-5-[5-[3-(trifluoromethyl)phenyl]pentanoyl]pyrrol-2-yl]butyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-2-methyl-4-[1-methyl-5-[5-[3-(trifluoromethyl)phenyl]pentanoyl]pyrrol-2-yl]butyl] dihydrogen phosphate is Cn1c(CCC(C)(N)COP(=O)(O)O)ccc1C(=O)CCCCc1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-amino-2-methyl-4-[1-methyl-5-[5-[3-(trifluoromethyl)phenyl]pentanoyl]pyrrol-2-yl]butyl] dihydrogen phosphate?
The InChIKey is WRYWXKGCULZXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3N2O5P/c1-21(26,15-32-33(29,30)31)13-12-18-10-11-19(27(18)2)20(28)9-4-3-6-16-7-5-8-17(14-16)22(23,24)25/h5,7-8,10-11,14H,3-4,6,9,12-13,15,26H2,1-2H3,(H2,29,30,31).
What are the key properties of [2-amino-2-methyl-4-[1-methyl-5-[5-[3-(trifluoromethyl)phenyl]pentanoyl]pyrrol-2-yl]butyl] dihydrogen phosphate?
[2-amino-2-methyl-4-[1-methyl-5-[5-[3-(trifluoromethyl)phenyl]pentanoyl]pyrrol-2-yl]butyl] dihydrogen phosphate has a molecular weight of 490.46 g/mol, XLogP of 4.40, 12 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-[1-methyl-5-[5-[3-(trifluoromethyl)phenyl]pentanoyl]pyrrol-2-yl]butyl] dihydrogen phosphate is sourced from PubChem (CID 23031577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).