About 1-(6-amino-5-fluoropyrimidin-4-yl)-3-[3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-N-methylpiperidine-4-carboxamide
1-(6-amino-5-fluoropyrimidin-4-yl)-3-[3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-N-methylpiperidine-4-carboxamide (PubChem CID 118116137) has the molecular formula C23H26ClF4N7O2
and a molecular weight of 543.95 g/mol. Its IUPAC name is 1-(6-amino-5-fluoropyrimidin-4-yl)-3-[3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-N-methylpiperidine-4-carboxamide.
Molecular Properties
| Compound Name | 1-(6-amino-5-fluoropyrimidin-4-yl)-3-[3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-N-methylpiperidine-4-carboxamide |
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| PubChem CID | 118116137 |
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| Molecular Formula | C23H26ClF4N7O2 |
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| Molecular Weight | 543.95 g/mol |
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| Exact Mass | 543.18 |
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| IUPAC Name | 1-(6-amino-5-fluoropyrimidin-4-yl)-3-[3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-N-methylpiperidine-4-carboxamide |
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| SMILES | CNC(=O)C1CCN(c2ncnc(N)c2F)CC1N1CCCC(Nc2cc(Cl)cc(C(F)(F)F)c2)C1=O |
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| InChI | InChI=1S/C23H26ClF4N7O2/c1-30-21(36)15-4-6-34(20-18(25)19(29)31-11-32-20)10-17(15)35-5-2-3-16(22(35)37)33-14-8-12(23(26,27)28)7-13(24)9-14/h7-9,11,15-17,33H,2-6,10H2,1H3,(H,30,36)(H2,29,31,32) |
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| InChIKey | RBZMCQORVIKZLP-UHFFFAOYSA-N |
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| XLogP | 2.91 |
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| TPSA | 116.48 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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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 | 543.95 |
| LogP ≤ 5 | 2.91 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 1-(6-amino-5-fluoropyrimidin-4-yl)-3-[3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-N-methylpiperidine-4-carboxamide?
The IUPAC name of 1-(6-amino-5-fluoropyrimidin-4-yl)-3-[3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-N-methylpiperidine-4-carboxamide (CID 118116137) is 1-(6-amino-5-fluoropyrimidin-4-yl)-3-[3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for 1-(6-amino-5-fluoropyrimidin-4-yl)-3-[3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-N-methylpiperidine-4-carboxamide?
The canonical SMILES for 1-(6-amino-5-fluoropyrimidin-4-yl)-3-[3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-N-methylpiperidine-4-carboxamide is CNC(=O)C1CCN(c2ncnc(N)c2F)CC1N1CCCC(Nc2cc(Cl)cc(C(F)(F)F)c2)C1=O.
What is the InChIKey of 1-(6-amino-5-fluoropyrimidin-4-yl)-3-[3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-N-methylpiperidine-4-carboxamide?
The InChIKey is RBZMCQORVIKZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF4N7O2/c1-30-21(36)15-4-6-34(20-18(25)19(29)31-11-32-20)10-17(15)35-5-2-3-16(22(35)37)33-14-8-12(23(26,27)28)7-13(24)9-14/h7-9,11,15-17,33H,2-6,10H2,1H3,(H,30,36)(H2,29,31,32).
What are the key properties of 1-(6-amino-5-fluoropyrimidin-4-yl)-3-[3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-N-methylpiperidine-4-carboxamide?
1-(6-amino-5-fluoropyrimidin-4-yl)-3-[3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-N-methylpiperidine-4-carboxamide has a molecular weight of 543.95 g/mol, XLogP of 2.91, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-5-fluoropyrimidin-4-yl)-3-[3-[3-chloro-5-(trifluoromethyl)anilino]-2-oxopiperidin-1-yl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 118116137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).