About [(2R)-2-amino-2-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]ethyl] dihydrogen phosphate
[(2R)-2-amino-2-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]ethyl] dihydrogen phosphate (PubChem CID 58724992) has the molecular formula C25H23F3N3O5P
and a molecular weight of 533.44 g/mol. Its IUPAC name is [(2R)-2-amino-2-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]ethyl] dihydrogen phosphate.
Molecular Properties
| Compound Name | [(2R)-2-amino-2-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]ethyl] dihydrogen phosphate |
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| PubChem CID | 58724992 |
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| Molecular Formula | C25H23F3N3O5P |
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| Molecular Weight | 533.44 g/mol |
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| Exact Mass | 533.13 |
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| IUPAC Name | [(2R)-2-amino-2-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]ethyl] dihydrogen phosphate |
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| SMILES | N[C@@H](COP(=O)(O)O)c1ncc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)[nH]1 |
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| InChI | InChI=1S/C25H23F3N3O5P/c26-25(27,28)20-12-19(22-13-30-24(31-22)21(29)15-36-37(32,33)34)10-11-23(20)35-14-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-13,21H,14-15,29H2,(H,30,31)(H2,32,33,34)/t21-/m0/s1 |
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| InChIKey | PPBYWGCDODPUHM-NRFANRHFSA-N |
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| XLogP | 5.45 |
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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 | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 533.44 |
| LogP ≤ 5 | 5.45 |
| 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-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]ethyl] dihydrogen phosphate?
The IUPAC name of [(2R)-2-amino-2-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]ethyl] dihydrogen phosphate (CID 58724992) is [(2R)-2-amino-2-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]ethyl] dihydrogen phosphate.
What is the SMILES notation for [(2R)-2-amino-2-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]ethyl] dihydrogen phosphate?
The canonical SMILES for [(2R)-2-amino-2-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]ethyl] dihydrogen phosphate is N[C@@H](COP(=O)(O)O)c1ncc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)[nH]1.
What is the InChIKey of [(2R)-2-amino-2-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]ethyl] dihydrogen phosphate?
The InChIKey is PPBYWGCDODPUHM-NRFANRHFSA-N. The full InChI is InChI=1S/C25H23F3N3O5P/c26-25(27,28)20-12-19(22-13-30-24(31-22)21(29)15-36-37(32,33)34)10-11-23(20)35-14-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-13,21H,14-15,29H2,(H,30,31)(H2,32,33,34)/t21-/m0/s1.
What are the key properties of [(2R)-2-amino-2-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]ethyl] dihydrogen phosphate?
[(2R)-2-amino-2-[5-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]ethyl] dihydrogen phosphate has a molecular weight of 533.44 g/mol, XLogP of 5.45, 9 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-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]ethyl] dihydrogen phosphate is sourced from PubChem (CID 58724992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).