N-[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclobutyl]-2-methylsulfonylacetamide

C23H19Cl3F4N2O4S — CID 86707802

About N-[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclobutyl]-2-methylsulfonylacetamide

N-[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclobutyl]-2-methylsulfonylacetamide (PubChem CID 86707802) has the molecular formula C23H19Cl3F4N2O4S and a molecular weight of 601.83 g/mol. Its IUPAC name is N-[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclobutyl]-2-methylsulfonylacetamide.

Molecular Properties

• Compound Name: N-[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclobutyl]-2-methylsulfonylacetamide
• PubChem CID: 86707802
• Molecular Formula: C23H19Cl3F4N2O4S
• Molecular Weight: 601.83 g/mol
• Exact Mass: 600.01
• IUPAC Name: N-[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclobutyl]-2-methylsulfonylacetamide
• SMILES: CS(=O)(=O)CC(=O)NC1CC(F)(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2)C1
• InChI: InChI=1S/C23H19Cl3F4N2O4S/c1-37(34,35)11-19(33)31-15-8-21(27,9-15)13-4-2-12(3-5-13)18-10-22(36-32-18,23(28,29)30)14-6-16(24)20(26)17(25)7-14/h2-7,15H,8-11H2,1H3,(H,31,33)
• InChIKey: YBQVFHLWQNZGGL-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 84.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.83
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
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 N-[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclobutyl]-2-methylsulfonylacetamide?

The IUPAC name of N-[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclobutyl]-2-methylsulfonylacetamide (CID 86707802) is N-[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclobutyl]-2-methylsulfonylacetamide.

What is the SMILES notation for N-[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclobutyl]-2-methylsulfonylacetamide?

The canonical SMILES for N-[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclobutyl]-2-methylsulfonylacetamide is CS(=O)(=O)CC(=O)NC1CC(F)(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2)C1.

What is the InChIKey of N-[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclobutyl]-2-methylsulfonylacetamide?

The InChIKey is YBQVFHLWQNZGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl3F4N2O4S/c1-37(34,35)11-19(33)31-15-8-21(27,9-15)13-4-2-12(3-5-13)18-10-22(36-32-18,23(28,29)30)14-6-16(24)20(26)17(25)7-14/h2-7,15H,8-11H2,1H3,(H,31,33).

What are the key properties of N-[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclobutyl]-2-methylsulfonylacetamide?

N-[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclobutyl]-2-methylsulfonylacetamide has a molecular weight of 601.83 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclobutyl]-2-methylsulfonylacetamide is sourced from PubChem (CID 86707802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).