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

C21H17Cl3F4N2O2 — CID 53476972

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

N-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-2-methylpropanamide (PubChem CID 53476972) has the molecular formula C21H17Cl3F4N2O2 and a molecular weight of 511.73 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]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-2-methylpropanamide
• PubChem CID: 53476972
• Molecular Formula: C21H17Cl3F4N2O2
• Molecular Weight: 511.73 g/mol
• Exact Mass: 510.03
• IUPAC Name: N-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-2-methylpropanamide
• SMILES: CC(C)C(=O)NCc1cc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1F
• InChI: InChI=1S/C21H17Cl3F4N2O2/c1-10(2)19(31)29-9-12-5-11(3-4-16(12)25)17-8-20(32-30-17,21(26,27)28)13-6-14(22)18(24)15(23)7-13/h3-7,10H,8-9H2,1-2H3,(H,29,31)
• InChIKey: LSQNESPPWBLGEM-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.73
LogP ≤ 5	6.64
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]-2-methylpropanamide?

The IUPAC name of N-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-2-methylpropanamide (CID 53476972) is N-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-2-methylpropanamide.

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]-2-methylpropanamide?

The canonical SMILES for N-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-2-methylpropanamide is CC(C)C(=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]-2-methylpropanamide?

The InChIKey is LSQNESPPWBLGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl3F4N2O2/c1-10(2)19(31)29-9-12-5-11(3-4-16(12)25)17-8-20(32-30-17,21(26,27)28)13-6-14(22)18(24)15(23)7-13/h3-7,10H,8-9H2,1-2H3,(H,29,31).

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]-2-methylpropanamide?

N-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]-2-methylpropanamide has a molecular weight of 511.73 g/mol, XLogP of 6.64, 5 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]-2-methylpropanamide is sourced from PubChem (CID 53476972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).