About [(2R)-4-benzyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone
[(2R)-4-benzyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone (PubChem CID 87825868) has the molecular formula C28H26F6N2O2
and a molecular weight of 536.52 g/mol. Its IUPAC name is [(2R)-4-benzyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone.
Molecular Properties
| Compound Name | [(2R)-4-benzyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone |
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| PubChem CID | 87825868 |
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| Molecular Formula | C28H26F6N2O2 |
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| Molecular Weight | 536.52 g/mol |
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| Exact Mass | 536.19 |
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| IUPAC Name | [(2R)-4-benzyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone |
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| SMILES | COc1cc(C(=O)N2CCN(Cc3ccccc3)C[C@H]2Cc2ccc(C(F)(F)F)cc2)cc(C(F)(F)F)c1 |
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| InChI | InChI=1S/C28H26F6N2O2/c1-38-25-15-21(14-23(16-25)28(32,33)34)26(37)36-12-11-35(17-20-5-3-2-4-6-20)18-24(36)13-19-7-9-22(10-8-19)27(29,30)31/h2-10,14-16,24H,11-13,17-18H2,1H3/t24-/m1/s1 |
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| InChIKey | IMOUXHWQXXLAQU-XMMPIXPASA-N |
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| XLogP | 6.30 |
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| TPSA | 32.78 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 536.52 |
| LogP ≤ 5 | 6.30 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of [(2R)-4-benzyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(2R)-4-benzyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone (CID 87825868) is [(2R)-4-benzyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(2R)-4-benzyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(2R)-4-benzyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone is COc1cc(C(=O)N2CCN(Cc3ccccc3)C[C@H]2Cc2ccc(C(F)(F)F)cc2)cc(C(F)(F)F)c1.
What is the InChIKey of [(2R)-4-benzyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone?
The InChIKey is IMOUXHWQXXLAQU-XMMPIXPASA-N. The full InChI is InChI=1S/C28H26F6N2O2/c1-38-25-15-21(14-23(16-25)28(32,33)34)26(37)36-12-11-35(17-20-5-3-2-4-6-20)18-24(36)13-19-7-9-22(10-8-19)27(29,30)31/h2-10,14-16,24H,11-13,17-18H2,1H3/t24-/m1/s1.
What are the key properties of [(2R)-4-benzyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone?
[(2R)-4-benzyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone has a molecular weight of 536.52 g/mol, XLogP of 6.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-benzyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 87825868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).