About (2S)-3-[[6-[5-(2,4-dioxopyrimidin-1-yl)-2-methoxy-3-(trifluoromethyl)phenyl]naphthalen-2-yl]amino]-2-methylpropanal
(2S)-3-[[6-[5-(2,4-dioxopyrimidin-1-yl)-2-methoxy-3-(trifluoromethyl)phenyl]naphthalen-2-yl]amino]-2-methylpropanal (PubChem CID 88900872) has the molecular formula C26H22F3N3O4
and a molecular weight of 497.47 g/mol. Its IUPAC name is (2S)-3-[[6-[5-(2,4-dioxopyrimidin-1-yl)-2-methoxy-3-(trifluoromethyl)phenyl]naphthalen-2-yl]amino]-2-methylpropanal.
Molecular Properties
| Compound Name | (2S)-3-[[6-[5-(2,4-dioxopyrimidin-1-yl)-2-methoxy-3-(trifluoromethyl)phenyl]naphthalen-2-yl]amino]-2-methylpropanal |
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| PubChem CID | 88900872 |
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| Molecular Formula | C26H22F3N3O4 |
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| Molecular Weight | 497.47 g/mol |
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| Exact Mass | 497.16 |
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| IUPAC Name | (2S)-3-[[6-[5-(2,4-dioxopyrimidin-1-yl)-2-methoxy-3-(trifluoromethyl)phenyl]naphthalen-2-yl]amino]-2-methylpropanal |
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| SMILES | COc1c(-c2ccc3cc(NC[C@H](C)C=O)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(F)(F)F |
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| InChI | InChI=1S/C26H22F3N3O4/c1-15(14-33)13-30-19-6-5-16-9-18(4-3-17(16)10-19)21-11-20(32-8-7-23(34)31-25(32)35)12-22(24(21)36-2)26(27,28)29/h3-12,14-15,30H,13H2,1-2H3,(H,31,34,35)/t15-/m0/s1 |
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| InChIKey | WEHHNLWITHMZBM-HNNXBMFYSA-N |
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| XLogP | 4.62 |
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| TPSA | 93.19 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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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 | 497.47 |
| LogP ≤ 5 | 4.62 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-3-[[6-[5-(2,4-dioxopyrimidin-1-yl)-2-methoxy-3-(trifluoromethyl)phenyl]naphthalen-2-yl]amino]-2-methylpropanal?
The IUPAC name of (2S)-3-[[6-[5-(2,4-dioxopyrimidin-1-yl)-2-methoxy-3-(trifluoromethyl)phenyl]naphthalen-2-yl]amino]-2-methylpropanal (CID 88900872) is (2S)-3-[[6-[5-(2,4-dioxopyrimidin-1-yl)-2-methoxy-3-(trifluoromethyl)phenyl]naphthalen-2-yl]amino]-2-methylpropanal.
What is the SMILES notation for (2S)-3-[[6-[5-(2,4-dioxopyrimidin-1-yl)-2-methoxy-3-(trifluoromethyl)phenyl]naphthalen-2-yl]amino]-2-methylpropanal?
The canonical SMILES for (2S)-3-[[6-[5-(2,4-dioxopyrimidin-1-yl)-2-methoxy-3-(trifluoromethyl)phenyl]naphthalen-2-yl]amino]-2-methylpropanal is COc1c(-c2ccc3cc(NC[C@H](C)C=O)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(F)(F)F.
What is the InChIKey of (2S)-3-[[6-[5-(2,4-dioxopyrimidin-1-yl)-2-methoxy-3-(trifluoromethyl)phenyl]naphthalen-2-yl]amino]-2-methylpropanal?
The InChIKey is WEHHNLWITHMZBM-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H22F3N3O4/c1-15(14-33)13-30-19-6-5-16-9-18(4-3-17(16)10-19)21-11-20(32-8-7-23(34)31-25(32)35)12-22(24(21)36-2)26(27,28)29/h3-12,14-15,30H,13H2,1-2H3,(H,31,34,35)/t15-/m0/s1.
What are the key properties of (2S)-3-[[6-[5-(2,4-dioxopyrimidin-1-yl)-2-methoxy-3-(trifluoromethyl)phenyl]naphthalen-2-yl]amino]-2-methylpropanal?
(2S)-3-[[6-[5-(2,4-dioxopyrimidin-1-yl)-2-methoxy-3-(trifluoromethyl)phenyl]naphthalen-2-yl]amino]-2-methylpropanal has a molecular weight of 497.47 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[6-[5-(2,4-dioxopyrimidin-1-yl)-2-methoxy-3-(trifluoromethyl)phenyl]naphthalen-2-yl]amino]-2-methylpropanal is sourced from PubChem (CID 88900872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).