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

C21H18Cl4F3N3O2 — CID 56645334

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

3-chloro-N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-2,2-dimethylpropanehydrazide (PubChem CID 56645334) has the molecular formula C21H18Cl4F3N3O2 and a molecular weight of 543.20 g/mol. Its IUPAC name is 3-chloro-N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-2,2-dimethylpropanehydrazide.

Molecular Properties

• Compound Name: 3-chloro-N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-2,2-dimethylpropanehydrazide
• PubChem CID: 56645334
• Molecular Formula: C21H18Cl4F3N3O2
• Molecular Weight: 543.20 g/mol
• Exact Mass: 541.01
• IUPAC Name: 3-chloro-N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-2,2-dimethylpropanehydrazide
• SMILES: CC(C)(CCl)C(=O)NNc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1Cl
• InChI: InChI=1S/C21H18Cl4F3N3O2/c1-19(2,10-22)18(32)30-29-16-5-11(3-4-15(16)25)17-9-20(33-31-17,21(26,27)28)12-6-13(23)8-14(24)7-12/h3-8,29H,9-10H2,1-2H3,(H,30,32)
• InChIKey: NOYHHDNKGHJGJP-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 62.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.20
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-chloro-N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-2,2-dimethylpropanehydrazide (CID 56645334) is 3-chloro-N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-2,2-dimethylpropanehydrazide.

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

The canonical SMILES for 3-chloro-N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-2,2-dimethylpropanehydrazide is CC(C)(CCl)C(=O)NNc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1Cl.

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

The InChIKey is NOYHHDNKGHJGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl4F3N3O2/c1-19(2,10-22)18(32)30-29-16-5-11(3-4-15(16)25)17-9-20(33-31-17,21(26,27)28)12-6-13(23)8-14(24)7-12/h3-8,29H,9-10H2,1-2H3,(H,30,32).

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

3-chloro-N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-2,2-dimethylpropanehydrazide has a molecular weight of 543.20 g/mol, XLogP of 6.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-2,2-dimethylpropanehydrazide is sourced from PubChem (CID 56645334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).