About N-[3-(2-chloro-5-fluorophenyl)-6-(3-methyltriazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
N-[3-(2-chloro-5-fluorophenyl)-6-(3-methyltriazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 166821685) has the molecular formula C25H15ClF5N5O2
and a molecular weight of 547.87 g/mol. Its IUPAC name is N-[3-(2-chloro-5-fluorophenyl)-6-(3-methyltriazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
Molecular Properties
| Compound Name | N-[3-(2-chloro-5-fluorophenyl)-6-(3-methyltriazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide |
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| PubChem CID | 166821685 |
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| Molecular Formula | C25H15ClF5N5O2 |
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| Molecular Weight | 547.87 g/mol |
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| Exact Mass | 547.08 |
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| IUPAC Name | N-[3-(2-chloro-5-fluorophenyl)-6-(3-methyltriazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide |
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| SMILES | Cn1nncc1-c1cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c2c(c1)C(=O)NC2c1cc(F)ccc1Cl |
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| InChI | InChI=1S/C25H15ClF5N5O2/c1-36-20(10-32-35-36)11-6-17-21(22(34-24(17)38)16-9-14(27)2-3-18(16)26)19(7-11)33-23(37)12-4-13(25(29,30)31)8-15(28)5-12/h2-10,22H,1H3,(H,33,37)(H,34,38) |
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| InChIKey | JKGJMBZRWBSNOK-UHFFFAOYSA-N |
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| XLogP | 5.52 |
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| TPSA | 88.91 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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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 | 547.87 |
| LogP ≤ 5 | 5.52 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-6-(3-methyltriazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-6-(3-methyltriazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 166821685) is N-[3-(2-chloro-5-fluorophenyl)-6-(3-methyltriazol-4-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-(3-methyltriazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(2-chloro-5-fluorophenyl)-6-(3-methyltriazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is Cn1nncc1-c1cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c2c(c1)C(=O)NC2c1cc(F)ccc1Cl.
What is the InChIKey of N-[3-(2-chloro-5-fluorophenyl)-6-(3-methyltriazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is JKGJMBZRWBSNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15ClF5N5O2/c1-36-20(10-32-35-36)11-6-17-21(22(34-24(17)38)16-9-14(27)2-3-18(16)26)19(7-11)33-23(37)12-4-13(25(29,30)31)8-15(28)5-12/h2-10,22H,1H3,(H,33,37)(H,34,38).
What are the key properties of N-[3-(2-chloro-5-fluorophenyl)-6-(3-methyltriazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[3-(2-chloro-5-fluorophenyl)-6-(3-methyltriazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 547.87 g/mol, XLogP of 5.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chloro-5-fluorophenyl)-6-(3-methyltriazol-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 166821685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).