1-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)ethanone

C24H20Cl2F4N2O3 — CID 160542732

About 1-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)ethanone

1-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)ethanone (PubChem CID 160542732) has the molecular formula C24H20Cl2F4N2O3 and a molecular weight of 531.33 g/mol. Its IUPAC name is 1-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)ethanone.

Molecular Properties

• Compound Name: 1-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)ethanone
• PubChem CID: 160542732
• Molecular Formula: C24H20Cl2F4N2O3
• Molecular Weight: 531.33 g/mol
• Exact Mass: 530.08
• IUPAC Name: 1-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)ethanone
• SMILES: CCC1=NOC(CC(=O)c2ccc(C3=NO[C@@](c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)cc2C)C1
• InChI: InChI=1S/C24H20Cl2F4N2O3/c1-3-15-9-16(34-31-15)10-21(33)17-5-4-13(6-12(17)2)20-11-23(35-32-20,24(28,29)30)14-7-18(25)22(27)19(26)8-14/h4-8,16H,3,9-11H2,1-2H3/t16?,23-/m0/s1
• InChIKey: DSVLARWBPYNSLR-KESSSICBSA-N
• XLogP: 7.15
• TPSA: 60.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.33
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)ethanone?

The IUPAC name of 1-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)ethanone (CID 160542732) is 1-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)ethanone.

What is the SMILES notation for 1-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)ethanone?

The canonical SMILES for 1-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)ethanone is CCC1=NOC(CC(=O)c2ccc(C3=NO[C@@](c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)cc2C)C1.

What is the InChIKey of 1-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)ethanone?

The InChIKey is DSVLARWBPYNSLR-KESSSICBSA-N. The full InChI is InChI=1S/C24H20Cl2F4N2O3/c1-3-15-9-16(34-31-15)10-21(33)17-5-4-13(6-12(17)2)20-11-23(35-32-20,24(28,29)30)14-7-18(25)22(27)19(26)8-14/h4-8,16H,3,9-11H2,1-2H3/t16?,23-/m0/s1.

What are the key properties of 1-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)ethanone?

1-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)ethanone has a molecular weight of 531.33 g/mol, XLogP of 7.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)ethanone is sourced from PubChem (CID 160542732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).