About methyl N-[(E)-4-[4-[(5-carbamoyloxy-2-adamantyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
methyl N-[(E)-4-[4-[(5-carbamoyloxy-2-adamantyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate (PubChem CID 53261805) has the molecular formula C23H30F3N5O5
and a molecular weight of 513.52 g/mol. Its IUPAC name is methyl N-[(E)-4-[4-[(5-carbamoyloxy-2-adamantyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate.
Molecular Properties
| Compound Name | methyl N-[(E)-4-[4-[(5-carbamoyloxy-2-adamantyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate |
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| PubChem CID | 53261805 |
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| Molecular Formula | C23H30F3N5O5 |
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| Molecular Weight | 513.52 g/mol |
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| Exact Mass | 513.22 |
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| IUPAC Name | methyl N-[(E)-4-[4-[(5-carbamoyloxy-2-adamantyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate |
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| SMILES | COC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(OC(N)=O)(C4)C3)c1C(F)(F)F |
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| InChI | InChI=1S/C23H30F3N5O5/c1-21(2,30-20(34)35-3)4-5-31-17(23(24,25)26)15(11-28-31)18(32)29-16-13-6-12-7-14(16)10-22(8-12,9-13)36-19(27)33/h4-5,11-14,16H,6-10H2,1-3H3,(H2,27,33)(H,29,32)(H,30,34)/b5-4+ |
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| InChIKey | JXLNIGBRKKHRQM-SNAWJCMRSA-N |
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| XLogP | 3.28 |
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| TPSA | 137.57 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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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 | 513.52 |
| LogP ≤ 5 | 3.28 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of methyl N-[(E)-4-[4-[(5-carbamoyloxy-2-adamantyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate?
The IUPAC name of methyl N-[(E)-4-[4-[(5-carbamoyloxy-2-adamantyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate (CID 53261805) is methyl N-[(E)-4-[4-[(5-carbamoyloxy-2-adamantyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate.
What is the SMILES notation for methyl N-[(E)-4-[4-[(5-carbamoyloxy-2-adamantyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate?
The canonical SMILES for methyl N-[(E)-4-[4-[(5-carbamoyloxy-2-adamantyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate is COC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(OC(N)=O)(C4)C3)c1C(F)(F)F.
What is the InChIKey of methyl N-[(E)-4-[4-[(5-carbamoyloxy-2-adamantyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate?
The InChIKey is JXLNIGBRKKHRQM-SNAWJCMRSA-N. The full InChI is InChI=1S/C23H30F3N5O5/c1-21(2,30-20(34)35-3)4-5-31-17(23(24,25)26)15(11-28-31)18(32)29-16-13-6-12-7-14(16)10-22(8-12,9-13)36-19(27)33/h4-5,11-14,16H,6-10H2,1-3H3,(H2,27,33)(H,29,32)(H,30,34)/b5-4+.
What are the key properties of methyl N-[(E)-4-[4-[(5-carbamoyloxy-2-adamantyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate?
methyl N-[(E)-4-[4-[(5-carbamoyloxy-2-adamantyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate has a molecular weight of 513.52 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-4-[4-[(5-carbamoyloxy-2-adamantyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate is sourced from PubChem (CID 53261805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).