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

C20H14Cl3F6N3O2 — CID 56645859

IUPACN'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-4,4,4-trifluorobutanehydrazide
SMILESO=C(CCC(F)(F)F)NNc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1Cl
InChIInChI=1S/C20H14Cl3F6N3O2/c21-12-6-11(7-13(22)8-12)18(20(27,28)29)9-16(32-34-18)10-1-2-14(23)15(5-10)30-31-17(33)3-4-19(24,25)26/h1-2,5-8,30H,3-4,9H2,(H,31,33)
InChIKeyZRMBHRKAPPITKE-UHFFFAOYSA-N
MW548.70 g/mol
LogP7.01
Rot. Bonds6

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

N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-4,4,4-trifluorobutanehydrazide (PubChem CID 56645859) has the molecular formula C20H14Cl3F6N3O2 and a molecular weight of 548.70 g/mol. Its IUPAC name is N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-4,4,4-trifluorobutanehydrazide.

Molecular Properties

Compound NameN'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-4,4,4-trifluorobutanehydrazide
PubChem CID56645859
Molecular FormulaC20H14Cl3F6N3O2
Molecular Weight548.70 g/mol
Exact Mass547.01
IUPAC NameN'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-4,4,4-trifluorobutanehydrazide
SMILESO=C(CCC(F)(F)F)NNc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1Cl
InChIInChI=1S/C20H14Cl3F6N3O2/c21-12-6-11(7-13(22)8-12)18(20(27,28)29)9-16(32-34-18)10-1-2-14(23)15(5-10)30-31-17(33)3-4-19(24,25)26/h1-2,5-8,30H,3-4,9H2,(H,31,33)
InChIKeyZRMBHRKAPPITKE-UHFFFAOYSA-N
XLogP7.01
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.70
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-4,4,4-trifluorobutanehydrazide?
The IUPAC name of N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-4,4,4-trifluorobutanehydrazide (CID 56645859) is N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-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-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-4,4,4-trifluorobutanehydrazide?
The canonical SMILES for N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-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)cc(Cl)c3)(C(F)(F)F)C2)ccc1Cl.
What is the InChIKey of N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-4,4,4-trifluorobutanehydrazide?
The InChIKey is ZRMBHRKAPPITKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl3F6N3O2/c21-12-6-11(7-13(22)8-12)18(20(27,28)29)9-16(32-34-18)10-1-2-14(23)15(5-10)30-31-17(33)3-4-19(24,25)26/h1-2,5-8,30H,3-4,9H2,(H,31,33).
What are the key properties of N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-4,4,4-trifluorobutanehydrazide?
N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-4,4,4-trifluorobutanehydrazide has a molecular weight of 548.70 g/mol, XLogP of 7.01, 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-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-4,4,4-trifluorobutanehydrazide is sourced from PubChem (CID 56645859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).