About 4-[4-[[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]amino]-2-(trifluoromethyl)phenoxy]piperidine-1-carboxamide
4-[4-[[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]amino]-2-(trifluoromethyl)phenoxy]piperidine-1-carboxamide (PubChem CID 135581679) has the molecular formula C23H26F3N5O3
and a molecular weight of 477.49 g/mol. Its IUPAC name is 4-[4-[[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]amino]-2-(trifluoromethyl)phenoxy]piperidine-1-carboxamide.
Molecular Properties
| Compound Name | 4-[4-[[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]amino]-2-(trifluoromethyl)phenoxy]piperidine-1-carboxamide |
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| PubChem CID | 135581679 |
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| Molecular Formula | C23H26F3N5O3 |
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| Molecular Weight | 477.49 g/mol |
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| Exact Mass | 477.20 |
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| IUPAC Name | 4-[4-[[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]amino]-2-(trifluoromethyl)phenoxy]piperidine-1-carboxamide |
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| SMILES | [H]/N=C(\N)c1ccc(O)c(/C=C/CNc2ccc(OC3CCN(C(N)=O)CC3)c(C(F)(F)F)c2)c1 |
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| InChI | InChI=1S/C23H26F3N5O3/c24-23(25,26)18-13-16(4-6-20(18)34-17-7-10-31(11-8-17)22(29)33)30-9-1-2-14-12-15(21(27)28)3-5-19(14)32/h1-6,12-13,17,30,32H,7-11H2,(H3,27,28)(H2,29,33)/b2-1+ |
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| InChIKey | GLBXBDIEHKDXLC-OWOJBTEDSA-N |
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| XLogP | 3.74 |
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| TPSA | 137.69 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 477.49 |
| LogP ≤ 5 | 3.74 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[4-[[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]amino]-2-(trifluoromethyl)phenoxy]piperidine-1-carboxamide?
The IUPAC name of 4-[4-[[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]amino]-2-(trifluoromethyl)phenoxy]piperidine-1-carboxamide (CID 135581679) is 4-[4-[[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]amino]-2-(trifluoromethyl)phenoxy]piperidine-1-carboxamide.
What is the SMILES notation for 4-[4-[[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]amino]-2-(trifluoromethyl)phenoxy]piperidine-1-carboxamide?
The canonical SMILES for 4-[4-[[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]amino]-2-(trifluoromethyl)phenoxy]piperidine-1-carboxamide is [H]/N=C(\N)c1ccc(O)c(/C=C/CNc2ccc(OC3CCN(C(N)=O)CC3)c(C(F)(F)F)c2)c1.
What is the InChIKey of 4-[4-[[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]amino]-2-(trifluoromethyl)phenoxy]piperidine-1-carboxamide?
The InChIKey is GLBXBDIEHKDXLC-OWOJBTEDSA-N. The full InChI is InChI=1S/C23H26F3N5O3/c24-23(25,26)18-13-16(4-6-20(18)34-17-7-10-31(11-8-17)22(29)33)30-9-1-2-14-12-15(21(27)28)3-5-19(14)32/h1-6,12-13,17,30,32H,7-11H2,(H3,27,28)(H2,29,33)/b2-1+.
What are the key properties of 4-[4-[[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]amino]-2-(trifluoromethyl)phenoxy]piperidine-1-carboxamide?
4-[4-[[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]amino]-2-(trifluoromethyl)phenoxy]piperidine-1-carboxamide has a molecular weight of 477.49 g/mol, XLogP of 3.74, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(E)-3-(5-carbamimidoyl-2-hydroxyphenyl)prop-2-enyl]amino]-2-(trifluoromethyl)phenoxy]piperidine-1-carboxamide is sourced from PubChem (CID 135581679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).