About 4-[4-[[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
4-[4-[[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid (PubChem CID 165415931) has the molecular formula C30H27F6N5O2
and a molecular weight of 603.57 g/mol. Its IUPAC name is 4-[4-[[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid.
Molecular Properties
| Compound Name | 4-[4-[[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid |
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| PubChem CID | 165415931 |
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| Molecular Formula | C30H27F6N5O2 |
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| Molecular Weight | 603.57 g/mol |
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| Exact Mass | 603.21 |
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| IUPAC Name | 4-[4-[[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid |
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| SMILES | CN1CCN(c2ccc(NCc3cn(-c4ccc(C(F)(F)F)cc4)nc3-c3ccc(C(=O)O)cc3)cc2C(F)(F)F)CC1 |
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| InChI | InChI=1S/C30H27F6N5O2/c1-39-12-14-40(15-13-39)26-11-8-23(16-25(26)30(34,35)36)37-17-21-18-41(24-9-6-22(7-10-24)29(31,32)33)38-27(21)19-2-4-20(5-3-19)28(42)43/h2-11,16,18,37H,12-15,17H2,1H3,(H,42,43) |
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| InChIKey | FHMOLZIIVMTEOJ-UHFFFAOYSA-N |
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| XLogP | 6.64 |
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| TPSA | 73.63 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 603.57 |
| LogP ≤ 5 | 6.64 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[4-[[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid?
The IUPAC name of 4-[4-[[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid (CID 165415931) is 4-[4-[[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[4-[[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid?
The canonical SMILES for 4-[4-[[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid is CN1CCN(c2ccc(NCc3cn(-c4ccc(C(F)(F)F)cc4)nc3-c3ccc(C(=O)O)cc3)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-[4-[[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid?
The InChIKey is FHMOLZIIVMTEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F6N5O2/c1-39-12-14-40(15-13-39)26-11-8-23(16-25(26)30(34,35)36)37-17-21-18-41(24-9-6-22(7-10-24)29(31,32)33)38-27(21)19-2-4-20(5-3-19)28(42)43/h2-11,16,18,37H,12-15,17H2,1H3,(H,42,43).
What are the key properties of 4-[4-[[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid?
4-[4-[[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid has a molecular weight of 603.57 g/mol, XLogP of 6.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 165415931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).