About N-[3-(2-chloro-5-fluorophenyl)-6-(5-fluoropyrimidin-4-yl)oxy-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
N-[3-(2-chloro-5-fluorophenyl)-6-(5-fluoropyrimidin-4-yl)oxy-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 166822603) has the molecular formula C26H13ClF6N4O3
and a molecular weight of 578.86 g/mol. Its IUPAC name is N-[3-(2-chloro-5-fluorophenyl)-6-(5-fluoropyrimidin-4-yl)oxy-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
Molecular Properties
| Compound Name | N-[3-(2-chloro-5-fluorophenyl)-6-(5-fluoropyrimidin-4-yl)oxy-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide |
|---|
| PubChem CID | 166822603 |
|---|
| Molecular Formula | C26H13ClF6N4O3 |
|---|
| Molecular Weight | 578.86 g/mol |
|---|
| Exact Mass | 578.06 |
|---|
| IUPAC Name | N-[3-(2-chloro-5-fluorophenyl)-6-(5-fluoropyrimidin-4-yl)oxy-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide |
|---|
| SMILES | O=C(Nc1cc(Oc2ncncc2F)cc2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1 |
|---|
| InChI | InChI=1S/C26H13ClF6N4O3/c27-18-2-1-13(28)6-16(18)22-21-17(24(39)37-22)7-15(40-25-19(30)9-34-10-35-25)8-20(21)36-23(38)11-3-12(26(31,32)33)5-14(29)4-11/h1-10,22H,(H,36,38)(H,37,39) |
|---|
| InChIKey | GVSSNDJJBXFCIK-UHFFFAOYSA-N |
|---|
| XLogP | 6.44 |
|---|
| TPSA | 93.21 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 578.86 |
| LogP ≤ 5 | 6.44 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze N-[3-(2-chloro-5-fluorophenyl)-6-(5-fluoropyrimidin-4-yl)oxy-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-6-(5-fluoropyrimidin-4-yl)oxy-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-6-(5-fluoropyrimidin-4-yl)oxy-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 166822603) is N-[3-(2-chloro-5-fluorophenyl)-6-(5-fluoropyrimidin-4-yl)oxy-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-(5-fluoropyrimidin-4-yl)oxy-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(2-chloro-5-fluorophenyl)-6-(5-fluoropyrimidin-4-yl)oxy-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is O=C(Nc1cc(Oc2ncncc2F)cc2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-(2-chloro-5-fluorophenyl)-6-(5-fluoropyrimidin-4-yl)oxy-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is GVSSNDJJBXFCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H13ClF6N4O3/c27-18-2-1-13(28)6-16(18)22-21-17(24(39)37-22)7-15(40-25-19(30)9-34-10-35-25)8-20(21)36-23(38)11-3-12(26(31,32)33)5-14(29)4-11/h1-10,22H,(H,36,38)(H,37,39).
What are the key properties of N-[3-(2-chloro-5-fluorophenyl)-6-(5-fluoropyrimidin-4-yl)oxy-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[3-(2-chloro-5-fluorophenyl)-6-(5-fluoropyrimidin-4-yl)oxy-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 578.86 g/mol, XLogP of 6.44, 5 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-(5-fluoropyrimidin-4-yl)oxy-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 166822603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).