TL;DR: 3-(3-bromophenyl)-2-phenyl-5-(3-(trifluoromethyl)phenyl)dihydro-2H-pyrrolo[3,4-d]isoxazole-4,6(5H,6aH)-dione (CAS 1022365-65-6) is a chemical compound with molecular formula C24H16BrF3N2O3 and molecular weight 516.02966 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
3-(3-bromophenyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
Also Known As: 3-(3-bromophenyl)-2-phenyl-5-(3-(trifluoromethyl)phenyl)dihydro-2H-pyrrolo[3,4-d]isoxazole-4,6(5H,6aH)-dione, 3-(3-bromophenyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione, 3-(3-bromophenyl)-2-phenyl-5-[3-(trifluoromethyl)phenyl]dihydro-2H-pyrrolo[3,4-d][1,2]oxazole-4,6(3H,5H)-dione
| Molecular Formula | C24H16BrF3N2O3 |
| Molecular Weight | 516.02966 g/mol |
| XLogP | 5.6 |
| Topological Polar Surface Area (TPSA) | 49.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 3 |
| Exact Mass | 516.02966 Da |
| Heavy Atoms | 33 |
| Complexity | 760.0 |
| SMILES | C1=CC=C(C=C1)N2C(C3C(O2)C(=O)N(C3=O)C4=CC=CC(=C4)C(F)(F)F)C5=CC(=CC=C5)Br |
| InChIKey | MIDUIQKOYYYSTN-UHFFFAOYSA-N |
The XLogP value of 5.6 indicates that 3-(3-bromophenyl)-2-phenyl-5-(3-(trifluoromethyl)phenyl)dihydro-2H-pyrrolo[3,4-d]isoxazole-4,6(5H,6aH)-dione is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 49.9 Ų, 3-(3-bromophenyl)-2-phenyl-5-(3-(trifluoromethyl)phenyl)dihydro-2H-pyrrolo[3,4-d]isoxazole-4,6(5H,6aH)-dione exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(3-bromophenyl)-2-phenyl-5-(3-(trifluoromethyl)phenyl)dihydro-2H-pyrrolo[3,4-d]isoxazole-4,6(5H,6aH)-dione has 0 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
The CAS number of 3-(3-bromophenyl)-2-phenyl-5-(3-(trifluoromethyl)phenyl)dihydro-2H-pyrrolo[3,4-d]isoxazole-4,6(5H,6aH)-dione is 1022365-65-6.
The molecular formula of 3-(3-bromophenyl)-2-phenyl-5-(3-(trifluoromethyl)phenyl)dihydro-2H-pyrrolo[3,4-d]isoxazole-4,6(5H,6aH)-dione is C24H16BrF3N2O3.
The molecular weight of 3-(3-bromophenyl)-2-phenyl-5-(3-(trifluoromethyl)phenyl)dihydro-2H-pyrrolo[3,4-d]isoxazole-4,6(5H,6aH)-dione is 516.02966 g/mol.
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