About N-[3-(2-chloro-5-fluorophenyl)-6-(1-methyl-2-oxo-3-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
N-[3-(2-chloro-5-fluorophenyl)-6-(1-methyl-2-oxo-3-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 166821609) has the molecular formula C28H17ClF5N3O3
and a molecular weight of 573.91 g/mol. Its IUPAC name is N-[3-(2-chloro-5-fluorophenyl)-6-(1-methyl-2-oxo-3-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
Molecular Properties
| Compound Name | N-[3-(2-chloro-5-fluorophenyl)-6-(1-methyl-2-oxo-3-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide |
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| PubChem CID | 166821609 |
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| Molecular Formula | C28H17ClF5N3O3 |
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| Molecular Weight | 573.91 g/mol |
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| Exact Mass | 573.09 |
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| IUPAC Name | N-[3-(2-chloro-5-fluorophenyl)-6-(1-methyl-2-oxo-3-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide |
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| SMILES | Cn1cccc(-c2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c2)C(=O)NC3c2cc(F)ccc2Cl)c1=O |
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| InChI | InChI=1S/C28H17ClF5N3O3/c1-37-6-2-3-18(27(37)40)13-9-20-23(24(36-26(20)39)19-12-16(30)4-5-21(19)29)22(10-13)35-25(38)14-7-15(28(32,33)34)11-17(31)8-14/h2-12,24H,1H3,(H,35,38)(H,36,39) |
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| InChIKey | SPBCFDSORBRSFJ-UHFFFAOYSA-N |
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| XLogP | 6.09 |
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| TPSA | 80.20 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 | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 573.91 |
| LogP ≤ 5 | 6.09 |
| 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-methyl-2-oxo-3-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-6-(1-methyl-2-oxo-3-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 166821609) is N-[3-(2-chloro-5-fluorophenyl)-6-(1-methyl-2-oxo-3-pyridinyl)-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-methyl-2-oxo-3-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(2-chloro-5-fluorophenyl)-6-(1-methyl-2-oxo-3-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is Cn1cccc(-c2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c2)C(=O)NC3c2cc(F)ccc2Cl)c1=O.
What is the InChIKey of N-[3-(2-chloro-5-fluorophenyl)-6-(1-methyl-2-oxo-3-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is SPBCFDSORBRSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17ClF5N3O3/c1-37-6-2-3-18(27(37)40)13-9-20-23(24(36-26(20)39)19-12-16(30)4-5-21(19)29)22(10-13)35-25(38)14-7-15(28(32,33)34)11-17(31)8-14/h2-12,24H,1H3,(H,35,38)(H,36,39).
What are the key properties of N-[3-(2-chloro-5-fluorophenyl)-6-(1-methyl-2-oxo-3-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[3-(2-chloro-5-fluorophenyl)-6-(1-methyl-2-oxo-3-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 573.91 g/mol, XLogP of 6.09, 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-methyl-2-oxo-3-pyridinyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 166821609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).