About [4-[(4R)-2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate;hydrochloride
[4-[(4R)-2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate;hydrochloride (PubChem CID 16750302) has the molecular formula C24H21ClF3N3O5S
and a molecular weight of 555.96 g/mol. Its IUPAC name is [4-[(4R)-2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate;hydrochloride.
Molecular Properties
| Compound Name | [4-[(4R)-2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate;hydrochloride |
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| PubChem CID | 16750302 |
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| Molecular Formula | C24H21ClF3N3O5S |
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| Molecular Weight | 555.96 g/mol |
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| Exact Mass | 555.08 |
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| IUPAC Name | [4-[(4R)-2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate;hydrochloride |
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| SMILES | COc1cccc(-c2cccc([C@@]3(c4ccc(OS(=O)(=O)C(F)(F)F)cc4)N=C(N)N(C)C3=O)c2)c1.Cl |
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| InChI | InChI=1S/C24H20F3N3O5S.ClH/c1-30-21(31)23(29-22(30)28,17-9-11-19(12-10-17)35-36(32,33)24(25,26)27)18-7-3-5-15(13-18)16-6-4-8-20(14-16)34-2;/h3-14H,1-2H3,(H2,28,29);1H/t23-;/m1./s1 |
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| InChIKey | MIYXNXFTPZNKND-GNAFDRTKSA-N |
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| XLogP | 4.04 |
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| TPSA | 111.29 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 555.96 |
| LogP ≤ 5 | 4.04 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[(4R)-2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate;hydrochloride?
The IUPAC name of [4-[(4R)-2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate;hydrochloride (CID 16750302) is [4-[(4R)-2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate;hydrochloride.
What is the SMILES notation for [4-[(4R)-2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate;hydrochloride?
The canonical SMILES for [4-[(4R)-2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate;hydrochloride is COc1cccc(-c2cccc([C@@]3(c4ccc(OS(=O)(=O)C(F)(F)F)cc4)N=C(N)N(C)C3=O)c2)c1.Cl.
What is the InChIKey of [4-[(4R)-2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate;hydrochloride?
The InChIKey is MIYXNXFTPZNKND-GNAFDRTKSA-N. The full InChI is InChI=1S/C24H20F3N3O5S.ClH/c1-30-21(31)23(29-22(30)28,17-9-11-19(12-10-17)35-36(32,33)24(25,26)27)18-7-3-5-15(13-18)16-6-4-8-20(14-16)34-2;/h3-14H,1-2H3,(H2,28,29);1H/t23-;/m1./s1.
What are the key properties of [4-[(4R)-2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate;hydrochloride?
[4-[(4R)-2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate;hydrochloride has a molecular weight of 555.96 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4R)-2-amino-4-[3-(3-methoxyphenyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] trifluoromethanesulfonate;hydrochloride is sourced from PubChem (CID 16750302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).