About 3-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methyl-N-[[3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]propan-1-amine
3-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methyl-N-[[3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]propan-1-amine (PubChem CID 142679569) has the molecular formula C26H31F3N4O2
and a molecular weight of 488.55 g/mol. Its IUPAC name is 3-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methyl-N-[[3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]propan-1-amine.
Molecular Properties
| Compound Name | 3-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methyl-N-[[3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]propan-1-amine |
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| PubChem CID | 142679569 |
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| Molecular Formula | C26H31F3N4O2 |
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| Molecular Weight | 488.55 g/mol |
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| Exact Mass | 488.24 |
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| IUPAC Name | 3-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methyl-N-[[3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]propan-1-amine |
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| SMILES | COc1ccc(N2CCN(CCCN(C)Cc3cc(-c4ccccc4C(F)(F)F)no3)CC2)cc1 |
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| InChI | InChI=1S/C26H31F3N4O2/c1-31(19-22-18-25(30-35-22)23-6-3-4-7-24(23)26(27,28)29)12-5-13-32-14-16-33(17-15-32)20-8-10-21(34-2)11-9-20/h3-4,6-11,18H,5,12-17,19H2,1-2H3 |
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| InChIKey | RUPDHVLZTAQSIA-UHFFFAOYSA-N |
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| XLogP | 5.01 |
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| TPSA | 44.98 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 488.55 |
| LogP ≤ 5 | 5.01 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methyl-N-[[3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]propan-1-amine?
The IUPAC name of 3-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methyl-N-[[3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]propan-1-amine (CID 142679569) is 3-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methyl-N-[[3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for 3-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methyl-N-[[3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for 3-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methyl-N-[[3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]propan-1-amine is COc1ccc(N2CCN(CCCN(C)Cc3cc(-c4ccccc4C(F)(F)F)no3)CC2)cc1.
What is the InChIKey of 3-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methyl-N-[[3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]propan-1-amine?
The InChIKey is RUPDHVLZTAQSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N4O2/c1-31(19-22-18-25(30-35-22)23-6-3-4-7-24(23)26(27,28)29)12-5-13-32-14-16-33(17-15-32)20-8-10-21(34-2)11-9-20/h3-4,6-11,18H,5,12-17,19H2,1-2H3.
What are the key properties of 3-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methyl-N-[[3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]propan-1-amine?
3-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methyl-N-[[3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]propan-1-amine has a molecular weight of 488.55 g/mol, XLogP of 5.01, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methyl-N-[[3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 142679569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).