About disodium;(3S)-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-phenyl-5-(trifluoromethyl)phenyl]propanoate
disodium;(3S)-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-phenyl-5-(trifluoromethyl)phenyl]propanoate (PubChem CID 140935783) has the molecular formula C23H18F3N3Na2O5
and a molecular weight of 519.39 g/mol. Its IUPAC name is disodium;(3S)-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-phenyl-5-(trifluoromethyl)phenyl]propanoate.
Molecular Properties
| Compound Name | disodium;(3S)-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-phenyl-5-(trifluoromethyl)phenyl]propanoate |
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| PubChem CID | 140935783 |
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| Molecular Formula | C23H18F3N3Na2O5 |
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| Molecular Weight | 519.39 g/mol |
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| Exact Mass | 519.10 |
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| IUPAC Name | disodium;(3S)-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-phenyl-5-(trifluoromethyl)phenyl]propanoate |
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| SMILES | Cn1ccc([O-])c(NC(=O)N[C@@H](CC(=O)[O-])c2cc(-c3ccccc3)cc(C(F)(F)F)c2)c1=O.[Na+].[Na+] |
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| InChI | InChI=1S/C23H20F3N3O5.2Na/c1-29-8-7-18(30)20(21(29)33)28-22(34)27-17(12-19(31)32)15-9-14(13-5-3-2-4-6-13)10-16(11-15)23(24,25)26;;/h2-11,17,30H,12H2,1H3,(H,31,32)(H2,27,28,34);;/q;2*+1/p-2/t17-;;/m0../s1 |
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| InChIKey | KURHLURKQKESGZ-RMRYJAPISA-L |
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| XLogP | -3.84 |
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| TPSA | 126.32 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 519.39 |
| LogP ≤ 5 | -3.84 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of disodium;(3S)-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-phenyl-5-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of disodium;(3S)-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-phenyl-5-(trifluoromethyl)phenyl]propanoate (CID 140935783) is disodium;(3S)-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-phenyl-5-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for disodium;(3S)-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-phenyl-5-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for disodium;(3S)-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-phenyl-5-(trifluoromethyl)phenyl]propanoate is Cn1ccc([O-])c(NC(=O)N[C@@H](CC(=O)[O-])c2cc(-c3ccccc3)cc(C(F)(F)F)c2)c1=O.[Na+].[Na+].
What is the InChIKey of disodium;(3S)-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-phenyl-5-(trifluoromethyl)phenyl]propanoate?
The InChIKey is KURHLURKQKESGZ-RMRYJAPISA-L. The full InChI is InChI=1S/C23H20F3N3O5.2Na/c1-29-8-7-18(30)20(21(29)33)28-22(34)27-17(12-19(31)32)15-9-14(13-5-3-2-4-6-13)10-16(11-15)23(24,25)26;;/h2-11,17,30H,12H2,1H3,(H,31,32)(H2,27,28,34);;/q;2*+1/p-2/t17-;;/m0../s1.
What are the key properties of disodium;(3S)-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-phenyl-5-(trifluoromethyl)phenyl]propanoate?
disodium;(3S)-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-phenyl-5-(trifluoromethyl)phenyl]propanoate has a molecular weight of 519.39 g/mol, XLogP of -3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(3S)-3-[(1-methyl-4-oxido-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-phenyl-5-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 140935783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).