(5S)-3-(3-methylphenyl)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole

C17H11Cl3F3NO — CID 141356805

About (5S)-3-(3-methylphenyl)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole

(5S)-3-(3-methylphenyl)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole (PubChem CID 141356805) has the molecular formula C17H11Cl3F3NO and a molecular weight of 408.63 g/mol. Its IUPAC name is (5S)-3-(3-methylphenyl)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole.

Molecular Properties

• Compound Name: (5S)-3-(3-methylphenyl)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
• PubChem CID: 141356805
• Molecular Formula: C17H11Cl3F3NO
• Molecular Weight: 408.63 g/mol
• Exact Mass: 406.99
• IUPAC Name: (5S)-3-(3-methylphenyl)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
• SMILES: Cc1cccc(C2=NO[C@@](c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)c1
• InChI: InChI=1S/C17H11Cl3F3NO/c1-9-3-2-4-10(5-9)14-8-16(25-24-14,17(21,22)23)11-6-12(18)15(20)13(19)7-11/h2-7H,8H2,1H3/t16-/m0/s1
• InChIKey: APKKYNLZSHWFKB-INIZCTEOSA-N
• XLogP: 6.54
• TPSA: 21.59 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.63
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(3-methylphenyl)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?

The IUPAC name of (5S)-3-(3-methylphenyl)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole (CID 141356805) is (5S)-3-(3-methylphenyl)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole.

What is the SMILES notation for (5S)-3-(3-methylphenyl)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?

The canonical SMILES for (5S)-3-(3-methylphenyl)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole is Cc1cccc(C2=NO[C@@](c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)c1.

What is the InChIKey of (5S)-3-(3-methylphenyl)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?

The InChIKey is APKKYNLZSHWFKB-INIZCTEOSA-N. The full InChI is InChI=1S/C17H11Cl3F3NO/c1-9-3-2-4-10(5-9)14-8-16(25-24-14,17(21,22)23)11-6-12(18)15(20)13(19)7-11/h2-7H,8H2,1H3/t16-/m0/s1.

What are the key properties of (5S)-3-(3-methylphenyl)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole?

(5S)-3-(3-methylphenyl)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole has a molecular weight of 408.63 g/mol, XLogP of 6.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-3-(3-methylphenyl)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole is sourced from PubChem (CID 141356805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).