About 1-(6-amino-5-fluoropyrimidin-4-yl)-3-[3-(3,5-dichloroanilino)-2-oxopiperidin-1-yl]-4-(trifluoromethyl)piperidin-2-one
1-(6-amino-5-fluoropyrimidin-4-yl)-3-[3-(3,5-dichloroanilino)-2-oxopiperidin-1-yl]-4-(trifluoromethyl)piperidin-2-one (PubChem CID 88536723) has the molecular formula C21H20Cl2F4N6O2
and a molecular weight of 535.33 g/mol. Its IUPAC name is 1-(6-amino-5-fluoropyrimidin-4-yl)-3-[3-(3,5-dichloroanilino)-2-oxopiperidin-1-yl]-4-(trifluoromethyl)piperidin-2-one.
Molecular Properties
| Compound Name | 1-(6-amino-5-fluoropyrimidin-4-yl)-3-[3-(3,5-dichloroanilino)-2-oxopiperidin-1-yl]-4-(trifluoromethyl)piperidin-2-one |
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| PubChem CID | 88536723 |
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| Molecular Formula | C21H20Cl2F4N6O2 |
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| Molecular Weight | 535.33 g/mol |
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| Exact Mass | 534.10 |
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| IUPAC Name | 1-(6-amino-5-fluoropyrimidin-4-yl)-3-[3-(3,5-dichloroanilino)-2-oxopiperidin-1-yl]-4-(trifluoromethyl)piperidin-2-one |
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| SMILES | Nc1ncnc(N2CCC(C(F)(F)F)C(N3CCCC(Nc4cc(Cl)cc(Cl)c4)C3=O)C2=O)c1F |
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| InChI | InChI=1S/C21H20Cl2F4N6O2/c22-10-6-11(23)8-12(7-10)31-14-2-1-4-32(19(14)34)16-13(21(25,26)27)3-5-33(20(16)35)18-15(24)17(28)29-9-30-18/h6-9,13-14,16,31H,1-5H2,(H2,28,29,30) |
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| InChIKey | LKSDMGZUMIORAB-UHFFFAOYSA-N |
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| XLogP | 3.89 |
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| TPSA | 104.45 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 535.33 |
| LogP ≤ 5 | 3.89 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 1-(6-amino-5-fluoropyrimidin-4-yl)-3-[3-(3,5-dichloroanilino)-2-oxopiperidin-1-yl]-4-(trifluoromethyl)piperidin-2-one?
The IUPAC name of 1-(6-amino-5-fluoropyrimidin-4-yl)-3-[3-(3,5-dichloroanilino)-2-oxopiperidin-1-yl]-4-(trifluoromethyl)piperidin-2-one (CID 88536723) is 1-(6-amino-5-fluoropyrimidin-4-yl)-3-[3-(3,5-dichloroanilino)-2-oxopiperidin-1-yl]-4-(trifluoromethyl)piperidin-2-one.
What is the SMILES notation for 1-(6-amino-5-fluoropyrimidin-4-yl)-3-[3-(3,5-dichloroanilino)-2-oxopiperidin-1-yl]-4-(trifluoromethyl)piperidin-2-one?
The canonical SMILES for 1-(6-amino-5-fluoropyrimidin-4-yl)-3-[3-(3,5-dichloroanilino)-2-oxopiperidin-1-yl]-4-(trifluoromethyl)piperidin-2-one is Nc1ncnc(N2CCC(C(F)(F)F)C(N3CCCC(Nc4cc(Cl)cc(Cl)c4)C3=O)C2=O)c1F.
What is the InChIKey of 1-(6-amino-5-fluoropyrimidin-4-yl)-3-[3-(3,5-dichloroanilino)-2-oxopiperidin-1-yl]-4-(trifluoromethyl)piperidin-2-one?
The InChIKey is LKSDMGZUMIORAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2F4N6O2/c22-10-6-11(23)8-12(7-10)31-14-2-1-4-32(19(14)34)16-13(21(25,26)27)3-5-33(20(16)35)18-15(24)17(28)29-9-30-18/h6-9,13-14,16,31H,1-5H2,(H2,28,29,30).
What are the key properties of 1-(6-amino-5-fluoropyrimidin-4-yl)-3-[3-(3,5-dichloroanilino)-2-oxopiperidin-1-yl]-4-(trifluoromethyl)piperidin-2-one?
1-(6-amino-5-fluoropyrimidin-4-yl)-3-[3-(3,5-dichloroanilino)-2-oxopiperidin-1-yl]-4-(trifluoromethyl)piperidin-2-one has a molecular weight of 535.33 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-5-fluoropyrimidin-4-yl)-3-[3-(3,5-dichloroanilino)-2-oxopiperidin-1-yl]-4-(trifluoromethyl)piperidin-2-one is sourced from PubChem (CID 88536723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).