(3R)-3-[2-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-oxoethyl]-1-ethylpyrrolidine-2,5-dione

C25H20Cl2F4N2O4 — CID 159694778

About (3R)-3-[2-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-oxoethyl]-1-ethylpyrrolidine-2,5-dione

(3R)-3-[2-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-oxoethyl]-1-ethylpyrrolidine-2,5-dione (PubChem CID 159694778) has the molecular formula C25H20Cl2F4N2O4 and a molecular weight of 559.34 g/mol. Its IUPAC name is (3R)-3-[2-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-oxoethyl]-1-ethylpyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3R)-3-[2-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-oxoethyl]-1-ethylpyrrolidine-2,5-dione
• PubChem CID: 159694778
• Molecular Formula: C25H20Cl2F4N2O4
• Molecular Weight: 559.34 g/mol
• Exact Mass: 558.07
• IUPAC Name: (3R)-3-[2-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-oxoethyl]-1-ethylpyrrolidine-2,5-dione
• SMILES: CCN1C(=O)C[C@@H](CC(=O)c2ccc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)cc2C)C1=O
• InChI: InChI=1S/C25H20Cl2F4N2O4/c1-3-33-21(35)8-14(23(33)36)7-20(34)16-5-4-13(6-12(16)2)19-11-24(37-32-19,25(29,30)31)15-9-17(26)22(28)18(27)10-15/h4-6,9-10,14H,3,7-8,11H2,1-2H3/t14-,24?/m1/s1
• InChIKey: MWWGEBXVEZIRMI-GMBBYQRISA-N
• XLogP: 5.99
• TPSA: 76.04 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.34
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-oxoethyl]-1-ethylpyrrolidine-2,5-dione?

The IUPAC name of (3R)-3-[2-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-oxoethyl]-1-ethylpyrrolidine-2,5-dione (CID 159694778) is (3R)-3-[2-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-oxoethyl]-1-ethylpyrrolidine-2,5-dione.

What is the SMILES notation for (3R)-3-[2-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-oxoethyl]-1-ethylpyrrolidine-2,5-dione?

The canonical SMILES for (3R)-3-[2-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-oxoethyl]-1-ethylpyrrolidine-2,5-dione is CCN1C(=O)C[C@@H](CC(=O)c2ccc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)cc2C)C1=O.

What is the InChIKey of (3R)-3-[2-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-oxoethyl]-1-ethylpyrrolidine-2,5-dione?

The InChIKey is MWWGEBXVEZIRMI-GMBBYQRISA-N. The full InChI is InChI=1S/C25H20Cl2F4N2O4/c1-3-33-21(35)8-14(23(33)36)7-20(34)16-5-4-13(6-12(16)2)19-11-24(37-32-19,25(29,30)31)15-9-17(26)22(28)18(27)10-15/h4-6,9-10,14H,3,7-8,11H2,1-2H3/t14-,24?/m1/s1.

What are the key properties of (3R)-3-[2-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-oxoethyl]-1-ethylpyrrolidine-2,5-dione?

(3R)-3-[2-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-oxoethyl]-1-ethylpyrrolidine-2,5-dione has a molecular weight of 559.34 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[2-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-oxoethyl]-1-ethylpyrrolidine-2,5-dione is sourced from PubChem (CID 159694778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).