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

C20H16BrCl3F3N3O2 — CID 56645333

IUPAC4-bromo-N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]butanehydrazide
SMILESO=C(CCCBr)NNc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1Cl
InChIInChI=1S/C20H16BrCl3F3N3O2/c21-5-1-2-18(31)29-28-16-6-11(3-4-15(16)24)17-10-19(32-30-17,20(25,26)27)12-7-13(22)9-14(23)8-12/h3-4,6-9,28H,1-2,5,10H2,(H,29,31)
InChIKeyGUXQASCWQSJOSJ-UHFFFAOYSA-N
MW573.62 g/mol
LogP6.85
Rot. Bonds7

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

4-bromo-N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]butanehydrazide (PubChem CID 56645333) has the molecular formula C20H16BrCl3F3N3O2 and a molecular weight of 573.62 g/mol. Its IUPAC name is 4-bromo-N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]butanehydrazide.

Molecular Properties

Compound Name4-bromo-N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]butanehydrazide
PubChem CID56645333
Molecular FormulaC20H16BrCl3F3N3O2
Molecular Weight573.62 g/mol
Exact Mass570.94
IUPAC Name4-bromo-N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]butanehydrazide
SMILESO=C(CCCBr)NNc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1Cl
InChIInChI=1S/C20H16BrCl3F3N3O2/c21-5-1-2-18(31)29-28-16-6-11(3-4-15(16)24)17-10-19(32-30-17,20(25,26)27)12-7-13(22)9-14(23)8-12/h3-4,6-9,28H,1-2,5,10H2,(H,29,31)
InChIKeyGUXQASCWQSJOSJ-UHFFFAOYSA-N
XLogP6.85
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.62
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]butanehydrazide?
The IUPAC name of 4-bromo-N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]butanehydrazide (CID 56645333) is 4-bromo-N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]butanehydrazide.
What is the SMILES notation for 4-bromo-N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]butanehydrazide?
The canonical SMILES for 4-bromo-N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]butanehydrazide is O=C(CCCBr)NNc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1Cl.
What is the InChIKey of 4-bromo-N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]butanehydrazide?
The InChIKey is GUXQASCWQSJOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrCl3F3N3O2/c21-5-1-2-18(31)29-28-16-6-11(3-4-15(16)24)17-10-19(32-30-17,20(25,26)27)12-7-13(22)9-14(23)8-12/h3-4,6-9,28H,1-2,5,10H2,(H,29,31).
What are the key properties of 4-bromo-N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]butanehydrazide?
4-bromo-N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]butanehydrazide has a molecular weight of 573.62 g/mol, XLogP of 6.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]butanehydrazide is sourced from PubChem (CID 56645333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).