About methyl 2-[4-[4-[4-(N'-hydroxycarbamimidoyl)phenyl]piperazin-1-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate
methyl 2-[4-[4-[4-(N'-hydroxycarbamimidoyl)phenyl]piperazin-1-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate (PubChem CID 57062106) has the molecular formula C26H32F3N5O3
and a molecular weight of 519.57 g/mol. Its IUPAC name is methyl 2-[4-[4-[4-(N'-hydroxycarbamimidoyl)phenyl]piperazin-1-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate.
Molecular Properties
| Compound Name | methyl 2-[4-[4-[4-(N'-hydroxycarbamimidoyl)phenyl]piperazin-1-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate |
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| PubChem CID | 57062106 |
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| Molecular Formula | C26H32F3N5O3 |
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| Molecular Weight | 519.57 g/mol |
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| Exact Mass | 519.25 |
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| IUPAC Name | methyl 2-[4-[4-[4-(N'-hydroxycarbamimidoyl)phenyl]piperazin-1-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate |
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| SMILES | COC(=O)C(c1ccc(C(F)(F)F)cc1)N1CCC(N2CCN(c3ccc(C(N)=NO)cc3)CC2)CC1 |
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| InChI | InChI=1S/C26H32F3N5O3/c1-37-25(35)23(18-2-6-20(7-3-18)26(27,28)29)34-12-10-22(11-13-34)33-16-14-32(15-17-33)21-8-4-19(5-9-21)24(30)31-36/h2-9,22-23,36H,10-17H2,1H3,(H2,30,31) |
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| InChIKey | CIOZCKVWODJDQS-UHFFFAOYSA-N |
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| XLogP | 3.30 |
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| TPSA | 94.63 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 519.57 |
| LogP ≤ 5 | 3.30 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[4-[4-[4-(N'-hydroxycarbamimidoyl)phenyl]piperazin-1-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate?
The IUPAC name of methyl 2-[4-[4-[4-(N'-hydroxycarbamimidoyl)phenyl]piperazin-1-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate (CID 57062106) is methyl 2-[4-[4-[4-(N'-hydroxycarbamimidoyl)phenyl]piperazin-1-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[4-[4-(N'-hydroxycarbamimidoyl)phenyl]piperazin-1-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for methyl 2-[4-[4-[4-(N'-hydroxycarbamimidoyl)phenyl]piperazin-1-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate is COC(=O)C(c1ccc(C(F)(F)F)cc1)N1CCC(N2CCN(c3ccc(C(N)=NO)cc3)CC2)CC1.
What is the InChIKey of methyl 2-[4-[4-[4-(N'-hydroxycarbamimidoyl)phenyl]piperazin-1-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate?
The InChIKey is CIOZCKVWODJDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N5O3/c1-37-25(35)23(18-2-6-20(7-3-18)26(27,28)29)34-12-10-22(11-13-34)33-16-14-32(15-17-33)21-8-4-19(5-9-21)24(30)31-36/h2-9,22-23,36H,10-17H2,1H3,(H2,30,31).
What are the key properties of methyl 2-[4-[4-[4-(N'-hydroxycarbamimidoyl)phenyl]piperazin-1-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate?
methyl 2-[4-[4-[4-(N'-hydroxycarbamimidoyl)phenyl]piperazin-1-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate has a molecular weight of 519.57 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-[4-(N'-hydroxycarbamimidoyl)phenyl]piperazin-1-yl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 57062106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).