About methyl 2-[(2R)-2-amino-1-hydroxypropan-2-yl]-4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate
methyl 2-[(2R)-2-amino-1-hydroxypropan-2-yl]-4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate (PubChem CID 58724994) has the molecular formula C28H26F3N3O4
and a molecular weight of 525.53 g/mol. Its IUPAC name is methyl 2-[(2R)-2-amino-1-hydroxypropan-2-yl]-4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate.
Molecular Properties
| Compound Name | methyl 2-[(2R)-2-amino-1-hydroxypropan-2-yl]-4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate |
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| PubChem CID | 58724994 |
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| Molecular Formula | C28H26F3N3O4 |
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| Molecular Weight | 525.53 g/mol |
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| Exact Mass | 525.19 |
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| IUPAC Name | methyl 2-[(2R)-2-amino-1-hydroxypropan-2-yl]-4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate |
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| SMILES | COC(=O)c1[nH]c([C@@](C)(N)CO)nc1-c1ccc(OCc2ccc(-c3ccccc3)cc2)c(C(F)(F)F)c1 |
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| InChI | InChI=1S/C28H26F3N3O4/c1-27(32,16-35)26-33-23(24(34-26)25(36)37-2)20-12-13-22(21(14-20)28(29,30)31)38-15-17-8-10-19(11-9-17)18-6-4-3-5-7-18/h3-14,35H,15-16,32H2,1-2H3,(H,33,34)/t27-/m0/s1 |
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| InChIKey | ZXZCJJYBCMIRPV-MHZLTWQESA-N |
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| XLogP | 5.29 |
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| TPSA | 110.46 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 525.53 |
| LogP ≤ 5 | 5.29 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[(2R)-2-amino-1-hydroxypropan-2-yl]-4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate?
The IUPAC name of methyl 2-[(2R)-2-amino-1-hydroxypropan-2-yl]-4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate (CID 58724994) is methyl 2-[(2R)-2-amino-1-hydroxypropan-2-yl]-4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(2R)-2-amino-1-hydroxypropan-2-yl]-4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate?
The canonical SMILES for methyl 2-[(2R)-2-amino-1-hydroxypropan-2-yl]-4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate is COC(=O)c1[nH]c([C@@](C)(N)CO)nc1-c1ccc(OCc2ccc(-c3ccccc3)cc2)c(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[(2R)-2-amino-1-hydroxypropan-2-yl]-4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate?
The InChIKey is ZXZCJJYBCMIRPV-MHZLTWQESA-N. The full InChI is InChI=1S/C28H26F3N3O4/c1-27(32,16-35)26-33-23(24(34-26)25(36)37-2)20-12-13-22(21(14-20)28(29,30)31)38-15-17-8-10-19(11-9-17)18-6-4-3-5-7-18/h3-14,35H,15-16,32H2,1-2H3,(H,33,34)/t27-/m0/s1.
What are the key properties of methyl 2-[(2R)-2-amino-1-hydroxypropan-2-yl]-4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate?
methyl 2-[(2R)-2-amino-1-hydroxypropan-2-yl]-4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate has a molecular weight of 525.53 g/mol, XLogP of 5.29, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R)-2-amino-1-hydroxypropan-2-yl]-4-[4-[(4-phenylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxylate is sourced from PubChem (CID 58724994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).