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

C22H18Cl3F4N3O3 — CID 53477313

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

N-ethyl-N'-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanediamide (PubChem CID 53477313) has the molecular formula C22H18Cl3F4N3O3 and a molecular weight of 554.76 g/mol. Its IUPAC name is N-ethyl-N'-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanediamide.

Molecular Properties

• Compound Name: N-ethyl-N'-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanediamide
• PubChem CID: 53477313
• Molecular Formula: C22H18Cl3F4N3O3
• Molecular Weight: 554.76 g/mol
• Exact Mass: 553.03
• IUPAC Name: N-ethyl-N'-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanediamide
• SMILES: CCNC(=O)CC(=O)NCc1cc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1F
• InChI: InChI=1S/C22H18Cl3F4N3O3/c1-2-30-18(33)8-19(34)31-10-12-5-11(3-4-16(12)26)17-9-21(35-32-17,22(27,28)29)13-6-14(23)20(25)15(24)7-13/h3-7H,2,8-10H2,1H3,(H,30,33)(H,31,34)
• InChIKey: KFTRHZYHMCLECX-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 79.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.76
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-ethyl-N'-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanediamide (CID 53477313) is N-ethyl-N'-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanediamide.

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

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

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

The InChIKey is KFTRHZYHMCLECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl3F4N3O3/c1-2-30-18(33)8-19(34)31-10-12-5-11(3-4-16(12)26)17-9-21(35-32-17,22(27,28)29)13-6-14(23)20(25)15(24)7-13/h3-7H,2,8-10H2,1H3,(H,30,33)(H,31,34).

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

N-ethyl-N'-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanediamide has a molecular weight of 554.76 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N'-[[2-fluoro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanediamide is sourced from PubChem (CID 53477313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).