About tert-butyl N-[2-[[3-[4,4-bis(fluoromethyl)cyclohexen-1-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate
tert-butyl N-[2-[[3-[4,4-bis(fluoromethyl)cyclohexen-1-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 118971577) has the molecular formula C26H42F2N4O3
and a molecular weight of 496.64 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-[4,4-bis(fluoromethyl)cyclohexen-1-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate.
Molecular Properties
| Compound Name | tert-butyl N-[2-[[3-[4,4-bis(fluoromethyl)cyclohexen-1-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate |
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| PubChem CID | 118971577 |
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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 | tert-butyl N-[2-[[3-[4,4-bis(fluoromethyl)cyclohexen-1-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate |
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| SMILES | CN(CCN(C)C(=O)OC(C)(C)C)Cc1cn(C2CCCCO2)nc1C1=CCC(CF)(CF)CC1 |
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| InChI | InChI=1S/C26H42F2N4O3/c1-25(2,3)35-24(33)31(5)14-13-30(4)16-21-17-32(22-8-6-7-15-34-22)29-23(21)20-9-11-26(18-27,19-28)12-10-20/h9,17,22H,6-8,10-16,18-19H2,1-5H3 |
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| InChIKey | UDFVHBHYEGPVJL-UHFFFAOYSA-N |
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| XLogP | 5.37 |
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| TPSA | 59.83 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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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 | 5.37 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[2-[[3-[4,4-bis(fluoromethyl)cyclohexen-1-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[[3-[4,4-bis(fluoromethyl)cyclohexen-1-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate (CID 118971577) is tert-butyl N-[2-[[3-[4,4-bis(fluoromethyl)cyclohexen-1-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[3-[4,4-bis(fluoromethyl)cyclohexen-1-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[3-[4,4-bis(fluoromethyl)cyclohexen-1-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate is CN(CCN(C)C(=O)OC(C)(C)C)Cc1cn(C2CCCCO2)nc1C1=CCC(CF)(CF)CC1.
What is the InChIKey of tert-butyl N-[2-[[3-[4,4-bis(fluoromethyl)cyclohexen-1-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate?
The InChIKey is UDFVHBHYEGPVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42F2N4O3/c1-25(2,3)35-24(33)31(5)14-13-30(4)16-21-17-32(22-8-6-7-15-34-22)29-23(21)20-9-11-26(18-27,19-28)12-10-20/h9,17,22H,6-8,10-16,18-19H2,1-5H3.
What are the key properties of tert-butyl N-[2-[[3-[4,4-bis(fluoromethyl)cyclohexen-1-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[[3-[4,4-bis(fluoromethyl)cyclohexen-1-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 496.64 g/mol, XLogP of 5.37, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[3-[4,4-bis(fluoromethyl)cyclohexen-1-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 118971577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).