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

C22H19Cl3F4N2O2 — CID 53477081

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

N-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-methylbutanamide (PubChem CID 53477081) has the molecular formula C22H19Cl3F4N2O2 and a molecular weight of 525.76 g/mol. Its IUPAC name is N-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-methylbutanamide
• PubChem CID: 53477081
• Molecular Formula: C22H19Cl3F4N2O2
• Molecular Weight: 525.76 g/mol
• Exact Mass: 524.04
• IUPAC Name: N-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-methylbutanamide
• SMILES: CC(C)CC(=O)NCc1cc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1F
• InChI: InChI=1S/C22H19Cl3F4N2O2/c1-11(2)5-19(32)30-10-13-6-12(3-4-17(13)26)18-9-21(33-31-18,22(27,28)29)14-7-15(23)20(25)16(24)8-14/h3-4,6-8,11H,5,9-10H2,1-2H3,(H,30,32)
• InChIKey: MIPYKFQGJQTVDP-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.76
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-methylbutanamide?

The IUPAC name of N-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-methylbutanamide (CID 53477081) is N-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-methylbutanamide.

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

The canonical SMILES for N-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-methylbutanamide is CC(C)CC(=O)NCc1cc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1F.

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

The InChIKey is MIPYKFQGJQTVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl3F4N2O2/c1-11(2)5-19(32)30-10-13-6-12(3-4-17(13)26)18-9-21(33-31-18,22(27,28)29)14-7-15(23)20(25)16(24)8-14/h3-4,6-8,11H,5,9-10H2,1-2H3,(H,30,32).

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

N-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-methylbutanamide has a molecular weight of 525.76 g/mol, XLogP of 7.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-3-methylbutanamide is sourced from PubChem (CID 53477081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).