About N-[[1-(2,4-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
N-[[1-(2,4-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine (PubChem CID 72546287) has the molecular formula C24H26F5N5
and a molecular weight of 479.50 g/mol. Its IUPAC name is N-[[1-(2,4-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine.
Molecular Properties
| Compound Name | N-[[1-(2,4-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine |
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| PubChem CID | 72546287 |
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| Molecular Formula | C24H26F5N5 |
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| Molecular Weight | 479.50 g/mol |
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| Exact Mass | 479.21 |
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| IUPAC Name | N-[[1-(2,4-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine |
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| SMILES | CN1CCN(CCNCc2cn(-c3ccc(F)cc3F)nc2-c2ccc(C(F)(F)F)cc2)CC1 |
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| InChI | InChI=1S/C24H26F5N5/c1-32-10-12-33(13-11-32)9-8-30-15-18-16-34(22-7-6-20(25)14-21(22)26)31-23(18)17-2-4-19(5-3-17)24(27,28)29/h2-7,14,16,30H,8-13,15H2,1H3 |
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| InChIKey | CYICENNITFNASY-UHFFFAOYSA-N |
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| XLogP | 4.17 |
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| TPSA | 36.33 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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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 | 479.50 |
| LogP ≤ 5 | 4.17 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[[1-(2,4-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The IUPAC name of N-[[1-(2,4-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine (CID 72546287) is N-[[1-(2,4-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine.
What is the SMILES notation for N-[[1-(2,4-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The canonical SMILES for N-[[1-(2,4-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine is CN1CCN(CCNCc2cn(-c3ccc(F)cc3F)nc2-c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of N-[[1-(2,4-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The InChIKey is CYICENNITFNASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F5N5/c1-32-10-12-33(13-11-32)9-8-30-15-18-16-34(22-7-6-20(25)14-21(22)26)31-23(18)17-2-4-19(5-3-17)24(27,28)29/h2-7,14,16,30H,8-13,15H2,1H3.
What are the key properties of N-[[1-(2,4-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
N-[[1-(2,4-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine has a molecular weight of 479.50 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,4-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine is sourced from PubChem (CID 72546287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).