About [(2R)-2-amino-2-[5-[4-[2-(4-phenylphenyl)ethoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate
[(2R)-2-amino-2-[5-[4-[2-(4-phenylphenyl)ethoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate (PubChem CID 46885798) has the molecular formula C27H27F3N3O5P
and a molecular weight of 561.50 g/mol. Its IUPAC name is [(2R)-2-amino-2-[5-[4-[2-(4-phenylphenyl)ethoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate.
Molecular Properties
| Compound Name | [(2R)-2-amino-2-[5-[4-[2-(4-phenylphenyl)ethoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate |
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| PubChem CID | 46885798 |
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| Molecular Formula | C27H27F3N3O5P |
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| Molecular Weight | 561.50 g/mol |
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| Exact Mass | 561.16 |
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| IUPAC Name | [(2R)-2-amino-2-[5-[4-[2-(4-phenylphenyl)ethoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate |
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| SMILES | C[C@](N)(COP(=O)(O)O)c1ncc(-c2ccc(OCCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)[nH]1 |
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| InChI | InChI=1S/C27H27F3N3O5P/c1-26(31,17-38-39(34,35)36)25-32-16-23(33-25)21-11-12-24(22(15-21)27(28,29)30)37-14-13-18-7-9-20(10-8-18)19-5-3-2-4-6-19/h2-12,15-16H,13-14,17,31H2,1H3,(H,32,33)(H2,34,35,36)/t26-/m0/s1 |
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| InChIKey | RMDMQWBLROBEJO-SANMLTNESA-N |
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| XLogP | 5.67 |
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| TPSA | 130.69 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 561.50 |
| LogP ≤ 5 | 5.67 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(2R)-2-amino-2-[5-[4-[2-(4-phenylphenyl)ethoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate?
The IUPAC name of [(2R)-2-amino-2-[5-[4-[2-(4-phenylphenyl)ethoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate (CID 46885798) is [(2R)-2-amino-2-[5-[4-[2-(4-phenylphenyl)ethoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate.
What is the SMILES notation for [(2R)-2-amino-2-[5-[4-[2-(4-phenylphenyl)ethoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate?
The canonical SMILES for [(2R)-2-amino-2-[5-[4-[2-(4-phenylphenyl)ethoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate is C[C@](N)(COP(=O)(O)O)c1ncc(-c2ccc(OCCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)[nH]1.
What is the InChIKey of [(2R)-2-amino-2-[5-[4-[2-(4-phenylphenyl)ethoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate?
The InChIKey is RMDMQWBLROBEJO-SANMLTNESA-N. The full InChI is InChI=1S/C27H27F3N3O5P/c1-26(31,17-38-39(34,35)36)25-32-16-23(33-25)21-11-12-24(22(15-21)27(28,29)30)37-14-13-18-7-9-20(10-8-18)19-5-3-2-4-6-19/h2-12,15-16H,13-14,17,31H2,1H3,(H,32,33)(H2,34,35,36)/t26-/m0/s1.
What are the key properties of [(2R)-2-amino-2-[5-[4-[2-(4-phenylphenyl)ethoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate?
[(2R)-2-amino-2-[5-[4-[2-(4-phenylphenyl)ethoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate has a molecular weight of 561.50 g/mol, XLogP of 5.67, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-amino-2-[5-[4-[2-(4-phenylphenyl)ethoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]propyl] dihydrogen phosphate is sourced from PubChem (CID 46885798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).