About 1-[3-(4,4-difluorocyclohexyl)prop-1-en-2-yl]-4-[[2-[2-[4-(1-methoxyethenyl)phenyl]ethyl]phenyl]methyl]piperazine
1-[3-(4,4-difluorocyclohexyl)prop-1-en-2-yl]-4-[[2-[2-[4-(1-methoxyethenyl)phenyl]ethyl]phenyl]methyl]piperazine (PubChem CID 138460044) has the molecular formula C31H40F2N2O
and a molecular weight of 494.67 g/mol. Its IUPAC name is 1-[3-(4,4-difluorocyclohexyl)prop-1-en-2-yl]-4-[[2-[2-[4-(1-methoxyethenyl)phenyl]ethyl]phenyl]methyl]piperazine.
Molecular Properties
| Compound Name | 1-[3-(4,4-difluorocyclohexyl)prop-1-en-2-yl]-4-[[2-[2-[4-(1-methoxyethenyl)phenyl]ethyl]phenyl]methyl]piperazine |
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| PubChem CID | 138460044 |
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| Molecular Formula | C31H40F2N2O |
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| Molecular Weight | 494.67 g/mol |
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| Exact Mass | 494.31 |
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| IUPAC Name | 1-[3-(4,4-difluorocyclohexyl)prop-1-en-2-yl]-4-[[2-[2-[4-(1-methoxyethenyl)phenyl]ethyl]phenyl]methyl]piperazine |
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| SMILES | C=C(OC)c1ccc(CCc2ccccc2CN2CCN(C(=C)CC3CCC(F)(F)CC3)CC2)cc1 |
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| InChI | InChI=1S/C31H40F2N2O/c1-24(22-27-14-16-31(32,33)17-15-27)35-20-18-34(19-21-35)23-30-7-5-4-6-29(30)13-10-26-8-11-28(12-9-26)25(2)36-3/h4-9,11-12,27H,1-2,10,13-23H2,3H3 |
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| InChIKey | ZOIIPVDCSFWGFH-UHFFFAOYSA-N |
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| XLogP | 6.94 |
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| TPSA | 15.71 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 494.67 |
| LogP ≤ 5 | 6.94 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[3-(4,4-difluorocyclohexyl)prop-1-en-2-yl]-4-[[2-[2-[4-(1-methoxyethenyl)phenyl]ethyl]phenyl]methyl]piperazine?
The IUPAC name of 1-[3-(4,4-difluorocyclohexyl)prop-1-en-2-yl]-4-[[2-[2-[4-(1-methoxyethenyl)phenyl]ethyl]phenyl]methyl]piperazine (CID 138460044) is 1-[3-(4,4-difluorocyclohexyl)prop-1-en-2-yl]-4-[[2-[2-[4-(1-methoxyethenyl)phenyl]ethyl]phenyl]methyl]piperazine.
What is the SMILES notation for 1-[3-(4,4-difluorocyclohexyl)prop-1-en-2-yl]-4-[[2-[2-[4-(1-methoxyethenyl)phenyl]ethyl]phenyl]methyl]piperazine?
The canonical SMILES for 1-[3-(4,4-difluorocyclohexyl)prop-1-en-2-yl]-4-[[2-[2-[4-(1-methoxyethenyl)phenyl]ethyl]phenyl]methyl]piperazine is C=C(OC)c1ccc(CCc2ccccc2CN2CCN(C(=C)CC3CCC(F)(F)CC3)CC2)cc1.
What is the InChIKey of 1-[3-(4,4-difluorocyclohexyl)prop-1-en-2-yl]-4-[[2-[2-[4-(1-methoxyethenyl)phenyl]ethyl]phenyl]methyl]piperazine?
The InChIKey is ZOIIPVDCSFWGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F2N2O/c1-24(22-27-14-16-31(32,33)17-15-27)35-20-18-34(19-21-35)23-30-7-5-4-6-29(30)13-10-26-8-11-28(12-9-26)25(2)36-3/h4-9,11-12,27H,1-2,10,13-23H2,3H3.
What are the key properties of 1-[3-(4,4-difluorocyclohexyl)prop-1-en-2-yl]-4-[[2-[2-[4-(1-methoxyethenyl)phenyl]ethyl]phenyl]methyl]piperazine?
1-[3-(4,4-difluorocyclohexyl)prop-1-en-2-yl]-4-[[2-[2-[4-(1-methoxyethenyl)phenyl]ethyl]phenyl]methyl]piperazine has a molecular weight of 494.67 g/mol, XLogP of 6.94, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4,4-difluorocyclohexyl)prop-1-en-2-yl]-4-[[2-[2-[4-(1-methoxyethenyl)phenyl]ethyl]phenyl]methyl]piperazine is sourced from PubChem (CID 138460044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).