About N-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine
N-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine (PubChem CID 86345190) has the molecular formula C25H25ClF3N7
and a molecular weight of 515.97 g/mol. Its IUPAC name is N-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine.
Molecular Properties
| Compound Name | N-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine |
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| PubChem CID | 86345190 |
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| Molecular Formula | C25H25ClF3N7 |
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| Molecular Weight | 515.97 g/mol |
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| Exact Mass | 515.18 |
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| IUPAC Name | N-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine |
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| SMILES | CN(Cc1ccc(Cl)nc1C(F)(F)F)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1 |
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| InChI | InChI=1S/C25H25ClF3N7/c1-34(15-16-7-8-21(26)31-23(16)25(27,28)29)17-10-13-36(14-11-17)24-19-6-4-3-5-18(19)22(32-33-24)20-9-12-30-35(20)2/h3-9,12,17H,10-11,13-15H2,1-2H3 |
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| InChIKey | OXGUXMCVESVTQB-UHFFFAOYSA-N |
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| XLogP | 5.20 |
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| TPSA | 62.97 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 515.97 |
| LogP ≤ 5 | 5.20 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine?
The IUPAC name of N-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine (CID 86345190) is N-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine.
What is the SMILES notation for N-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine?
The canonical SMILES for N-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine is CN(Cc1ccc(Cl)nc1C(F)(F)F)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1.
What is the InChIKey of N-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine?
The InChIKey is OXGUXMCVESVTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N7/c1-34(15-16-7-8-21(26)31-23(16)25(27,28)29)17-10-13-36(14-11-17)24-19-6-4-3-5-18(19)22(32-33-24)20-9-12-30-35(20)2/h3-9,12,17H,10-11,13-15H2,1-2H3.
What are the key properties of N-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine?
N-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine has a molecular weight of 515.97 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-chloro-2-(trifluoromethyl)-3-pyridinyl]methyl]-N-methyl-1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-amine is sourced from PubChem (CID 86345190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).