About 2-acetyl-3-(4-cyanophenyl)-4-(4-methylpiperazine-1-carbonyl)-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid
2-acetyl-3-(4-cyanophenyl)-4-(4-methylpiperazine-1-carbonyl)-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid (PubChem CID 69353297) has the molecular formula C27H27F3N4O5
and a molecular weight of 544.53 g/mol. Its IUPAC name is 2-acetyl-3-(4-cyanophenyl)-4-(4-methylpiperazine-1-carbonyl)-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid.
Molecular Properties
| Compound Name | 2-acetyl-3-(4-cyanophenyl)-4-(4-methylpiperazine-1-carbonyl)-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid |
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| PubChem CID | 69353297 |
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| Molecular Formula | C27H27F3N4O5 |
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| Molecular Weight | 544.53 g/mol |
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| Exact Mass | 544.19 |
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| IUPAC Name | 2-acetyl-3-(4-cyanophenyl)-4-(4-methylpiperazine-1-carbonyl)-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid |
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| SMILES | CC(=O)C(C(=O)O)C(c1ccc(C#N)cc1)C(C(=O)Nc1cccc(C(F)(F)F)c1)C(=O)N1CCN(C)CC1 |
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| InChI | InChI=1S/C27H27F3N4O5/c1-16(35)21(26(38)39)22(18-8-6-17(15-31)7-9-18)23(25(37)34-12-10-33(2)11-13-34)24(36)32-20-5-3-4-19(14-20)27(28,29)30/h3-9,14,21-23H,10-13H2,1-2H3,(H,32,36)(H,38,39) |
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| InChIKey | QMTUROXZVRCZDQ-UHFFFAOYSA-N |
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| XLogP | 2.98 |
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| TPSA | 130.81 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 544.53 |
| LogP ≤ 5 | 2.98 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-acetyl-3-(4-cyanophenyl)-4-(4-methylpiperazine-1-carbonyl)-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid?
The IUPAC name of 2-acetyl-3-(4-cyanophenyl)-4-(4-methylpiperazine-1-carbonyl)-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid (CID 69353297) is 2-acetyl-3-(4-cyanophenyl)-4-(4-methylpiperazine-1-carbonyl)-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid.
What is the SMILES notation for 2-acetyl-3-(4-cyanophenyl)-4-(4-methylpiperazine-1-carbonyl)-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid?
The canonical SMILES for 2-acetyl-3-(4-cyanophenyl)-4-(4-methylpiperazine-1-carbonyl)-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid is CC(=O)C(C(=O)O)C(c1ccc(C#N)cc1)C(C(=O)Nc1cccc(C(F)(F)F)c1)C(=O)N1CCN(C)CC1.
What is the InChIKey of 2-acetyl-3-(4-cyanophenyl)-4-(4-methylpiperazine-1-carbonyl)-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid?
The InChIKey is QMTUROXZVRCZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O5/c1-16(35)21(26(38)39)22(18-8-6-17(15-31)7-9-18)23(25(37)34-12-10-33(2)11-13-34)24(36)32-20-5-3-4-19(14-20)27(28,29)30/h3-9,14,21-23H,10-13H2,1-2H3,(H,32,36)(H,38,39).
What are the key properties of 2-acetyl-3-(4-cyanophenyl)-4-(4-methylpiperazine-1-carbonyl)-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid?
2-acetyl-3-(4-cyanophenyl)-4-(4-methylpiperazine-1-carbonyl)-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid has a molecular weight of 544.53 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3-(4-cyanophenyl)-4-(4-methylpiperazine-1-carbonyl)-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoic acid is sourced from PubChem (CID 69353297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).