N'-[2-chloro-5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-4,4,4-trifluorobutanehydrazide

C20H13Cl3F7N3O2 — CID 86582954

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

N'-[2-chloro-5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-4,4,4-trifluorobutanehydrazide (PubChem CID 86582954) has the molecular formula C20H13Cl3F7N3O2 and a molecular weight of 566.69 g/mol. Its IUPAC name is N'-[2-chloro-5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-4,4,4-trifluorobutanehydrazide.

Molecular Properties

• Compound Name: N'-[2-chloro-5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-4,4,4-trifluorobutanehydrazide
• PubChem CID: 86582954
• Molecular Formula: C20H13Cl3F7N3O2
• Molecular Weight: 566.69 g/mol
• Exact Mass: 565.00
• IUPAC Name: N'-[2-chloro-5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-4,4,4-trifluorobutanehydrazide
• SMILES: O=C(CCC(F)(F)F)NNc1cc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)ccc1Cl
• InChI: InChI=1S/C20H13Cl3F7N3O2/c21-11-2-1-9(5-14(11)31-32-16(34)3-4-19(25,26)27)15-8-18(35-33-15,20(28,29)30)10-6-12(22)17(24)13(23)7-10/h1-2,5-7,31H,3-4,8H2,(H,32,34)
• InChIKey: BESVFKFDGDTMCE-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 62.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.69
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N'-[2-chloro-5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-4,4,4-trifluorobutanehydrazide (CID 86582954) is N'-[2-chloro-5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-4,4,4-trifluorobutanehydrazide.

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

The canonical SMILES for N'-[2-chloro-5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-4,4,4-trifluorobutanehydrazide is O=C(CCC(F)(F)F)NNc1cc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)ccc1Cl.

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

The InChIKey is BESVFKFDGDTMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl3F7N3O2/c21-11-2-1-9(5-14(11)31-32-16(34)3-4-19(25,26)27)15-8-18(35-33-15,20(28,29)30)10-6-12(22)17(24)13(23)7-10/h1-2,5-7,31H,3-4,8H2,(H,32,34).

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

N'-[2-chloro-5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-4,4,4-trifluorobutanehydrazide has a molecular weight of 566.69 g/mol, XLogP of 7.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-chloro-5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-4,4,4-trifluorobutanehydrazide is sourced from PubChem (CID 86582954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).