About [2-amino-4-[[4-[2-(2,3,4-trifluorophenyl)phenyl]piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
[2-amino-4-[[4-[2-(2,3,4-trifluorophenyl)phenyl]piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone (PubChem CID 142701082) has the molecular formula C28H23ClF3N3OS
and a molecular weight of 542.03 g/mol. Its IUPAC name is [2-amino-4-[[4-[2-(2,3,4-trifluorophenyl)phenyl]piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone.
Molecular Properties
| Compound Name | [2-amino-4-[[4-[2-(2,3,4-trifluorophenyl)phenyl]piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone |
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| PubChem CID | 142701082 |
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| Molecular Formula | C28H23ClF3N3OS |
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| Molecular Weight | 542.03 g/mol |
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| Exact Mass | 541.12 |
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| IUPAC Name | [2-amino-4-[[4-[2-(2,3,4-trifluorophenyl)phenyl]piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone |
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| SMILES | Nc1scc(CN2CCN(c3ccccc3-c3ccc(F)c(F)c3F)CC2)c1C(=O)c1ccc(Cl)cc1 |
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| InChI | InChI=1S/C28H23ClF3N3OS/c29-19-7-5-17(6-8-19)27(36)24-18(16-37-28(24)33)15-34-11-13-35(14-12-34)23-4-2-1-3-20(23)21-9-10-22(30)26(32)25(21)31/h1-10,16H,11-15,33H2 |
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| InChIKey | DXJPGNPSWRWPDN-UHFFFAOYSA-N |
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| XLogP | 6.62 |
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| TPSA | 49.57 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 542.03 |
| LogP ≤ 5 | 6.62 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-amino-4-[[4-[2-(2,3,4-trifluorophenyl)phenyl]piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [2-amino-4-[[4-[2-(2,3,4-trifluorophenyl)phenyl]piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone (CID 142701082) is [2-amino-4-[[4-[2-(2,3,4-trifluorophenyl)phenyl]piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [2-amino-4-[[4-[2-(2,3,4-trifluorophenyl)phenyl]piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [2-amino-4-[[4-[2-(2,3,4-trifluorophenyl)phenyl]piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone is Nc1scc(CN2CCN(c3ccccc3-c3ccc(F)c(F)c3F)CC2)c1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-amino-4-[[4-[2-(2,3,4-trifluorophenyl)phenyl]piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
The InChIKey is DXJPGNPSWRWPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF3N3OS/c29-19-7-5-17(6-8-19)27(36)24-18(16-37-28(24)33)15-34-11-13-35(14-12-34)23-4-2-1-3-20(23)21-9-10-22(30)26(32)25(21)31/h1-10,16H,11-15,33H2.
What are the key properties of [2-amino-4-[[4-[2-(2,3,4-trifluorophenyl)phenyl]piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
[2-amino-4-[[4-[2-(2,3,4-trifluorophenyl)phenyl]piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone has a molecular weight of 542.03 g/mol, XLogP of 6.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[[4-[2-(2,3,4-trifluorophenyl)phenyl]piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 142701082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).