About 2-benzhydryl-4-[[2-ethoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-1-methylpiperazine;dihydrochloride
2-benzhydryl-4-[[2-ethoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-1-methylpiperazine;dihydrochloride (PubChem CID 22674687) has the molecular formula C29H33Cl2F3N6O
and a molecular weight of 609.52 g/mol. Its IUPAC name is 2-benzhydryl-4-[[2-ethoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-1-methylpiperazine;dihydrochloride.
Molecular Properties
| Compound Name | 2-benzhydryl-4-[[2-ethoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-1-methylpiperazine;dihydrochloride |
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| PubChem CID | 22674687 |
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| Molecular Formula | C29H33Cl2F3N6O |
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| Molecular Weight | 609.52 g/mol |
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| Exact Mass | 608.20 |
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| IUPAC Name | 2-benzhydryl-4-[[2-ethoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-1-methylpiperazine;dihydrochloride |
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| SMILES | CCOc1ccc(-n2nnnc2C(F)(F)F)cc1CN1CCN(C)C(C(c2ccccc2)c2ccccc2)C1.Cl.Cl |
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| InChI | InChI=1S/C29H31F3N6O.2ClH/c1-3-39-26-15-14-24(38-28(29(30,31)32)33-34-35-38)18-23(26)19-37-17-16-36(2)25(20-37)27(21-10-6-4-7-11-21)22-12-8-5-9-13-22;;/h4-15,18,25,27H,3,16-17,19-20H2,1-2H3;2*1H |
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| InChIKey | QMFKBIOZGKNIHF-UHFFFAOYSA-N |
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| XLogP | 5.87 |
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| TPSA | 59.31 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 609.52 |
| LogP ≤ 5 | 5.87 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-benzhydryl-4-[[2-ethoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-1-methylpiperazine;dihydrochloride?
The IUPAC name of 2-benzhydryl-4-[[2-ethoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-1-methylpiperazine;dihydrochloride (CID 22674687) is 2-benzhydryl-4-[[2-ethoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-1-methylpiperazine;dihydrochloride.
What is the SMILES notation for 2-benzhydryl-4-[[2-ethoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-1-methylpiperazine;dihydrochloride?
The canonical SMILES for 2-benzhydryl-4-[[2-ethoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-1-methylpiperazine;dihydrochloride is CCOc1ccc(-n2nnnc2C(F)(F)F)cc1CN1CCN(C)C(C(c2ccccc2)c2ccccc2)C1.Cl.Cl.
What is the InChIKey of 2-benzhydryl-4-[[2-ethoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-1-methylpiperazine;dihydrochloride?
The InChIKey is QMFKBIOZGKNIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O.2ClH/c1-3-39-26-15-14-24(38-28(29(30,31)32)33-34-35-38)18-23(26)19-37-17-16-36(2)25(20-37)27(21-10-6-4-7-11-21)22-12-8-5-9-13-22;;/h4-15,18,25,27H,3,16-17,19-20H2,1-2H3;2*1H.
What are the key properties of 2-benzhydryl-4-[[2-ethoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-1-methylpiperazine;dihydrochloride?
2-benzhydryl-4-[[2-ethoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-1-methylpiperazine;dihydrochloride has a molecular weight of 609.52 g/mol, XLogP of 5.87, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-4-[[2-ethoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-1-methylpiperazine;dihydrochloride is sourced from PubChem (CID 22674687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).