About N-[4-bromo-3-[4-[[(E,2E)-2-ethylidene-3-(trifluoromethyl)pent-3-enoyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide
N-[4-bromo-3-[4-[[(E,2E)-2-ethylidene-3-(trifluoromethyl)pent-3-enoyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide (PubChem CID 170596396) has the molecular formula C25H22BrF3N4O2
and a molecular weight of 547.38 g/mol. Its IUPAC name is N-[4-bromo-3-[4-[[(E,2E)-2-ethylidene-3-(trifluoromethyl)pent-3-enoyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide.
Molecular Properties
| Compound Name | N-[4-bromo-3-[4-[[(E,2E)-2-ethylidene-3-(trifluoromethyl)pent-3-enoyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide |
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| PubChem CID | 170596396 |
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| Molecular Formula | C25H22BrF3N4O2 |
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| Molecular Weight | 547.38 g/mol |
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| Exact Mass | 546.09 |
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| IUPAC Name | N-[4-bromo-3-[4-[[(E,2E)-2-ethylidene-3-(trifluoromethyl)pent-3-enoyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide |
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| SMILES | C/C=C(C(=O)Nc1ccc(-c2nn(C)c(NC(=O)c3ccccc3)c2Br)cc1)\C(=C/C)C(F)(F)F |
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| InChI | InChI=1S/C25H22BrF3N4O2/c1-4-18(19(5-2)25(27,28)29)24(35)30-17-13-11-15(12-14-17)21-20(26)22(33(3)32-21)31-23(34)16-9-7-6-8-10-16/h4-14H,1-3H3,(H,30,35)(H,31,34)/b18-4+,19-5+ |
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| InChIKey | NAVDDQHQUYEXOK-MDTWDURMSA-N |
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| XLogP | 6.50 |
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| TPSA | 76.02 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 547.38 |
| LogP ≤ 5 | 6.50 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-bromo-3-[4-[[(E,2E)-2-ethylidene-3-(trifluoromethyl)pent-3-enoyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide?
The IUPAC name of N-[4-bromo-3-[4-[[(E,2E)-2-ethylidene-3-(trifluoromethyl)pent-3-enoyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide (CID 170596396) is N-[4-bromo-3-[4-[[(E,2E)-2-ethylidene-3-(trifluoromethyl)pent-3-enoyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide.
What is the SMILES notation for N-[4-bromo-3-[4-[[(E,2E)-2-ethylidene-3-(trifluoromethyl)pent-3-enoyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide?
The canonical SMILES for N-[4-bromo-3-[4-[[(E,2E)-2-ethylidene-3-(trifluoromethyl)pent-3-enoyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide is C/C=C(C(=O)Nc1ccc(-c2nn(C)c(NC(=O)c3ccccc3)c2Br)cc1)\C(=C/C)C(F)(F)F.
What is the InChIKey of N-[4-bromo-3-[4-[[(E,2E)-2-ethylidene-3-(trifluoromethyl)pent-3-enoyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide?
The InChIKey is NAVDDQHQUYEXOK-MDTWDURMSA-N. The full InChI is InChI=1S/C25H22BrF3N4O2/c1-4-18(19(5-2)25(27,28)29)24(35)30-17-13-11-15(12-14-17)21-20(26)22(33(3)32-21)31-23(34)16-9-7-6-8-10-16/h4-14H,1-3H3,(H,30,35)(H,31,34)/b18-4+,19-5+.
What are the key properties of N-[4-bromo-3-[4-[[(E,2E)-2-ethylidene-3-(trifluoromethyl)pent-3-enoyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide?
N-[4-bromo-3-[4-[[(E,2E)-2-ethylidene-3-(trifluoromethyl)pent-3-enoyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide has a molecular weight of 547.38 g/mol, XLogP of 6.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-3-[4-[[(E,2E)-2-ethylidene-3-(trifluoromethyl)pent-3-enoyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide is sourced from PubChem (CID 170596396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).