About N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(2-methylpyrimidin-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(2-methylpyrimidin-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 166822724) has the molecular formula C27H16ClF5N4O2
and a molecular weight of 558.89 g/mol. Its IUPAC name is N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(2-methylpyrimidin-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
Molecular Properties
| Compound Name | N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(2-methylpyrimidin-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide |
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| PubChem CID | 166822724 |
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| Molecular Formula | C27H16ClF5N4O2 |
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| Molecular Weight | 558.89 g/mol |
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| Exact Mass | 558.09 |
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| IUPAC Name | N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(2-methylpyrimidin-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide |
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| SMILES | Cc1ncc(-c2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c2)C(=O)N[C@@H]3c2cc(F)ccc2Cl)cn1 |
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| InChI | InChI=1S/C27H16ClF5N4O2/c1-12-34-10-15(11-35-12)13-6-20-23(24(37-26(20)39)19-9-17(29)2-3-21(19)28)22(7-13)36-25(38)14-4-16(27(31,32)33)8-18(30)5-14/h2-11,24H,1H3,(H,36,38)(H,37,39)/t24-/m1/s1 |
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| InChIKey | AIULGTGATNOXKY-XMMPIXPASA-N |
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| XLogP | 6.49 |
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| TPSA | 83.98 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 | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 558.89 |
| LogP ≤ 5 | 6.49 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Analyze N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(2-methylpyrimidin-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(2-methylpyrimidin-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(2-methylpyrimidin-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 166822724) is N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(2-methylpyrimidin-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(2-methylpyrimidin-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(2-methylpyrimidin-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is Cc1ncc(-c2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c2)C(=O)N[C@@H]3c2cc(F)ccc2Cl)cn1.
What is the InChIKey of N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(2-methylpyrimidin-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is AIULGTGATNOXKY-XMMPIXPASA-N. The full InChI is InChI=1S/C27H16ClF5N4O2/c1-12-34-10-15(11-35-12)13-6-20-23(24(37-26(20)39)19-9-17(29)2-3-21(19)28)22(7-13)36-25(38)14-4-16(27(31,32)33)8-18(30)5-14/h2-11,24H,1H3,(H,36,38)(H,37,39)/t24-/m1/s1.
What are the key properties of N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(2-methylpyrimidin-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(2-methylpyrimidin-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 558.89 g/mol, XLogP of 6.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-(2-chloro-5-fluorophenyl)-6-(2-methylpyrimidin-5-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 166822724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).