About N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine (PubChem CID 86343736) has the molecular formula C26H26F4N6
and a molecular weight of 498.53 g/mol. Its IUPAC name is N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine.
Molecular Properties
| Compound Name | N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine |
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| PubChem CID | 86343736 |
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| Molecular Formula | C26H26F4N6 |
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| Molecular Weight | 498.53 g/mol |
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| Exact Mass | 498.22 |
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| IUPAC Name | N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine |
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| SMILES | CN(Cc1ccc(F)cc1C(F)(F)F)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1 |
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| InChI | InChI=1S/C26H26F4N6/c1-34(16-17-7-8-18(27)15-22(17)26(28,29)30)19-10-13-36(14-11-19)25-21-6-4-3-5-20(21)24(32-33-25)23-9-12-31-35(23)2/h3-9,12,15,19H,10-11,13-14,16H2,1-2H3 |
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| InChIKey | FNHOKMOUMFIPIJ-UHFFFAOYSA-N |
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| XLogP | 5.29 |
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| TPSA | 50.08 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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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 | 498.53 |
| LogP ≤ 5 | 5.29 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine?
The IUPAC name of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine (CID 86343736) is N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine.
What is the SMILES notation for N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine?
The canonical SMILES for N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine is CN(Cc1ccc(F)cc1C(F)(F)F)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1.
What is the InChIKey of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine?
The InChIKey is FNHOKMOUMFIPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4N6/c1-34(16-17-7-8-18(27)15-22(17)26(28,29)30)19-10-13-36(14-11-19)25-21-6-4-3-5-20(21)24(32-33-25)23-9-12-31-35(23)2/h3-9,12,15,19H,10-11,13-14,16H2,1-2H3.
What are the key properties of N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine?
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine has a molecular weight of 498.53 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine is sourced from PubChem (CID 86343736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).