About N'-[3-[(1R)-2-amino-1-(4-pyrimidin-5-ylphenyl)ethyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate
N'-[3-[(1R)-2-amino-1-(4-pyrimidin-5-ylphenyl)ethyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate (PubChem CID 170546958) has the molecular formula C22H18F3N7O2
and a molecular weight of 469.43 g/mol. Its IUPAC name is N'-[3-[(1R)-2-amino-1-(4-pyrimidin-5-ylphenyl)ethyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate.
Molecular Properties
| Compound Name | N'-[3-[(1R)-2-amino-1-(4-pyrimidin-5-ylphenyl)ethyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate |
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| PubChem CID | 170546958 |
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| Molecular Formula | C22H18F3N7O2 |
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| Molecular Weight | 469.43 g/mol |
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| Exact Mass | 469.15 |
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| IUPAC Name | N'-[3-[(1R)-2-amino-1-(4-pyrimidin-5-ylphenyl)ethyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate |
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| SMILES | NC[C@@H](c1ccc(-c2cncnc2)cc1)[n+]1cc(/N=C(\[O-])Nc2cccc(C(F)(F)F)c2)on1 |
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| InChI | InChI=1S/C22H18F3N7O2/c23-22(24,25)17-2-1-3-18(8-17)29-21(33)30-20-12-32(31-34-20)19(9-26)15-6-4-14(5-7-15)16-10-27-13-28-11-16/h1-8,10-13,19H,9,26H2,(H-,29,30,31,33)/t19-/m0/s1 |
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| InChIKey | QDNVXNUOEALUIP-IBGZPJMESA-N |
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| XLogP | 2.45 |
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| TPSA | 129.16 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 34 |
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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 | 469.43 |
| LogP ≤ 5 | 2.45 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N'-[3-[(1R)-2-amino-1-(4-pyrimidin-5-ylphenyl)ethyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?
The IUPAC name of N'-[3-[(1R)-2-amino-1-(4-pyrimidin-5-ylphenyl)ethyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate (CID 170546958) is N'-[3-[(1R)-2-amino-1-(4-pyrimidin-5-ylphenyl)ethyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate.
What is the SMILES notation for N'-[3-[(1R)-2-amino-1-(4-pyrimidin-5-ylphenyl)ethyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?
The canonical SMILES for N'-[3-[(1R)-2-amino-1-(4-pyrimidin-5-ylphenyl)ethyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate is NC[C@@H](c1ccc(-c2cncnc2)cc1)[n+]1cc(/N=C(\[O-])Nc2cccc(C(F)(F)F)c2)on1.
What is the InChIKey of N'-[3-[(1R)-2-amino-1-(4-pyrimidin-5-ylphenyl)ethyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?
The InChIKey is QDNVXNUOEALUIP-IBGZPJMESA-N. The full InChI is InChI=1S/C22H18F3N7O2/c23-22(24,25)17-2-1-3-18(8-17)29-21(33)30-20-12-32(31-34-20)19(9-26)15-6-4-14(5-7-15)16-10-27-13-28-11-16/h1-8,10-13,19H,9,26H2,(H-,29,30,31,33)/t19-/m0/s1.
What are the key properties of N'-[3-[(1R)-2-amino-1-(4-pyrimidin-5-ylphenyl)ethyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate?
N'-[3-[(1R)-2-amino-1-(4-pyrimidin-5-ylphenyl)ethyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate has a molecular weight of 469.43 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[(1R)-2-amino-1-(4-pyrimidin-5-ylphenyl)ethyl]oxadiazol-3-ium-5-yl]-N-[3-(trifluoromethyl)phenyl]carbamimidate is sourced from PubChem (CID 170546958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).