N'-acetyl-N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]benzohydrazide

C25H17Cl3F3N3O3 — CID 56838632

About N'-acetyl-N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]benzohydrazide

N'-acetyl-N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]benzohydrazide (PubChem CID 56838632) has the molecular formula C25H17Cl3F3N3O3 and a molecular weight of 570.78 g/mol. Its IUPAC name is N'-acetyl-N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]benzohydrazide.

Molecular Properties

• Compound Name: N'-acetyl-N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]benzohydrazide
• PubChem CID: 56838632
• Molecular Formula: C25H17Cl3F3N3O3
• Molecular Weight: 570.78 g/mol
• Exact Mass: 569.03
• IUPAC Name: N'-acetyl-N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]benzohydrazide
• SMILES: CC(=O)N(NC(=O)c1ccccc1)c1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1Cl
• InChI: InChI=1S/C25H17Cl3F3N3O3/c1-14(35)34(32-23(36)15-5-3-2-4-6-15)22-9-16(7-8-20(22)28)21-13-24(37-33-21,25(29,30)31)17-10-18(26)12-19(27)11-17/h2-12H,13H2,1H3,(H,32,36)
• InChIKey: RJOWWISCHQFQEP-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.78
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-acetyl-N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]benzohydrazide?

The IUPAC name of N'-acetyl-N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]benzohydrazide (CID 56838632) is N'-acetyl-N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]benzohydrazide.

What is the SMILES notation for N'-acetyl-N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]benzohydrazide?

The canonical SMILES for N'-acetyl-N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]benzohydrazide is CC(=O)N(NC(=O)c1ccccc1)c1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1Cl.

What is the InChIKey of N'-acetyl-N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]benzohydrazide?

The InChIKey is RJOWWISCHQFQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl3F3N3O3/c1-14(35)34(32-23(36)15-5-3-2-4-6-15)22-9-16(7-8-20(22)28)21-13-24(37-33-21,25(29,30)31)17-10-18(26)12-19(27)11-17/h2-12H,13H2,1H3,(H,32,36).

What are the key properties of N'-acetyl-N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]benzohydrazide?

N'-acetyl-N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]benzohydrazide has a molecular weight of 570.78 g/mol, XLogP of 6.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-acetyl-N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]benzohydrazide is sourced from PubChem (CID 56838632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).