About N-[3-(2-chloro-5-fluorophenyl)-6-(1-methylpyrazol-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
N-[3-(2-chloro-5-fluorophenyl)-6-(1-methylpyrazol-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 166821716) has the molecular formula C26H16ClF5N4O2
and a molecular weight of 546.88 g/mol. Its IUPAC name is N-[3-(2-chloro-5-fluorophenyl)-6-(1-methylpyrazol-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
Molecular Properties
| Compound Name | N-[3-(2-chloro-5-fluorophenyl)-6-(1-methylpyrazol-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide |
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| PubChem CID | 166821716 |
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| Molecular Formula | C26H16ClF5N4O2 |
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| Molecular Weight | 546.88 g/mol |
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| Exact Mass | 546.09 |
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| IUPAC Name | N-[3-(2-chloro-5-fluorophenyl)-6-(1-methylpyrazol-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide |
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| SMILES | Cn1ccc(-c2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c2)C(=O)NC3c2cc(F)ccc2Cl)n1 |
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| InChI | InChI=1S/C26H16ClF5N4O2/c1-36-5-4-20(35-36)12-8-18-22(23(34-25(18)38)17-11-15(28)2-3-19(17)27)21(9-12)33-24(37)13-6-14(26(30,31)32)10-16(29)7-13/h2-11,23H,1H3,(H,33,37)(H,34,38) |
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| InChIKey | GLPOUUSCCVOLSR-UHFFFAOYSA-N |
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| XLogP | 6.12 |
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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 | 4 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 546.88 |
| LogP ≤ 5 | 6.12 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-6-(1-methylpyrazol-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-6-(1-methylpyrazol-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 166821716) is N-[3-(2-chloro-5-fluorophenyl)-6-(1-methylpyrazol-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(2-chloro-5-fluorophenyl)-6-(1-methylpyrazol-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(2-chloro-5-fluorophenyl)-6-(1-methylpyrazol-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is Cn1ccc(-c2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c2)C(=O)NC3c2cc(F)ccc2Cl)n1.
What is the InChIKey of N-[3-(2-chloro-5-fluorophenyl)-6-(1-methylpyrazol-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is GLPOUUSCCVOLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16ClF5N4O2/c1-36-5-4-20(35-36)12-8-18-22(23(34-25(18)38)17-11-15(28)2-3-19(17)27)21(9-12)33-24(37)13-6-14(26(30,31)32)10-16(29)7-13/h2-11,23H,1H3,(H,33,37)(H,34,38).
What are the key properties of N-[3-(2-chloro-5-fluorophenyl)-6-(1-methylpyrazol-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[3-(2-chloro-5-fluorophenyl)-6-(1-methylpyrazol-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 546.88 g/mol, XLogP of 6.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chloro-5-fluorophenyl)-6-(1-methylpyrazol-3-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 166821716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).