About methyl N-[2-[2-[3-[4,4-bis(fluoromethyl)cyclohexen-1-yl]-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl]-N-tert-butylcarbamate
methyl N-[2-[2-[3-[4,4-bis(fluoromethyl)cyclohexen-1-yl]-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl]-N-tert-butylcarbamate (PubChem CID 140813872) has the molecular formula C26H42F2N4O3
and a molecular weight of 496.64 g/mol. Its IUPAC name is methyl N-[2-[2-[3-[4,4-bis(fluoromethyl)cyclohexen-1-yl]-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl]-N-tert-butylcarbamate.
Molecular Properties
| Compound Name | methyl N-[2-[2-[3-[4,4-bis(fluoromethyl)cyclohexen-1-yl]-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl]-N-tert-butylcarbamate |
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| PubChem CID | 140813872 |
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| Molecular Formula | C26H42F2N4O3 |
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| Molecular Weight | 496.64 g/mol |
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| Exact Mass | 496.32 |
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| IUPAC Name | methyl N-[2-[2-[3-[4,4-bis(fluoromethyl)cyclohexen-1-yl]-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl]-N-tert-butylcarbamate |
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| SMILES | COC(=O)N(CCNCCc1cn(C2CCCCO2)nc1C1=CCC(CF)(CF)CC1)C(C)(C)C |
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| InChI | InChI=1S/C26H42F2N4O3/c1-25(2,3)31(24(33)34-4)15-14-29-13-10-21-17-32(22-7-5-6-16-35-22)30-23(21)20-8-11-26(18-27,19-28)12-9-20/h8,17,22,29H,5-7,9-16,18-19H2,1-4H3 |
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| InChIKey | ZIMPRHVPHFLLEX-UHFFFAOYSA-N |
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| XLogP | 5.07 |
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| TPSA | 68.62 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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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 | 496.64 |
| LogP ≤ 5 | 5.07 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl N-[2-[2-[3-[4,4-bis(fluoromethyl)cyclohexen-1-yl]-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl]-N-tert-butylcarbamate?
The IUPAC name of methyl N-[2-[2-[3-[4,4-bis(fluoromethyl)cyclohexen-1-yl]-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl]-N-tert-butylcarbamate (CID 140813872) is methyl N-[2-[2-[3-[4,4-bis(fluoromethyl)cyclohexen-1-yl]-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl]-N-tert-butylcarbamate.
What is the SMILES notation for methyl N-[2-[2-[3-[4,4-bis(fluoromethyl)cyclohexen-1-yl]-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl]-N-tert-butylcarbamate?
The canonical SMILES for methyl N-[2-[2-[3-[4,4-bis(fluoromethyl)cyclohexen-1-yl]-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl]-N-tert-butylcarbamate is COC(=O)N(CCNCCc1cn(C2CCCCO2)nc1C1=CCC(CF)(CF)CC1)C(C)(C)C.
What is the InChIKey of methyl N-[2-[2-[3-[4,4-bis(fluoromethyl)cyclohexen-1-yl]-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl]-N-tert-butylcarbamate?
The InChIKey is ZIMPRHVPHFLLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42F2N4O3/c1-25(2,3)31(24(33)34-4)15-14-29-13-10-21-17-32(22-7-5-6-16-35-22)30-23(21)20-8-11-26(18-27,19-28)12-9-20/h8,17,22,29H,5-7,9-16,18-19H2,1-4H3.
What are the key properties of methyl N-[2-[2-[3-[4,4-bis(fluoromethyl)cyclohexen-1-yl]-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl]-N-tert-butylcarbamate?
methyl N-[2-[2-[3-[4,4-bis(fluoromethyl)cyclohexen-1-yl]-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl]-N-tert-butylcarbamate has a molecular weight of 496.64 g/mol, XLogP of 5.07, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[2-[3-[4,4-bis(fluoromethyl)cyclohexen-1-yl]-1-(oxan-2-yl)pyrazol-4-yl]ethylamino]ethyl]-N-tert-butylcarbamate is sourced from PubChem (CID 140813872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).