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

C21H19Cl3F3N3O2 — CID 56645663

IUPACN'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-methylbutanehydrazide
SMILESCC(C)CC(=O)NNc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1Cl
InChIInChI=1S/C21H19Cl3F3N3O2/c1-11(2)5-19(31)29-28-17-6-12(3-4-16(17)24)18-10-20(32-30-18,21(25,26)27)13-7-14(22)9-15(23)8-13/h3-4,6-9,11,28H,5,10H2,1-2H3,(H,29,31)
InChIKeyRCCSMZHTILQLBO-UHFFFAOYSA-N
MW508.76 g/mol
LogP6.72
Rot. Bonds6

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

N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-methylbutanehydrazide (PubChem CID 56645663) has the molecular formula C21H19Cl3F3N3O2 and a molecular weight of 508.76 g/mol. Its IUPAC name is N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-methylbutanehydrazide.

Molecular Properties

Compound NameN'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-methylbutanehydrazide
PubChem CID56645663
Molecular FormulaC21H19Cl3F3N3O2
Molecular Weight508.76 g/mol
Exact Mass507.05
IUPAC NameN'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-methylbutanehydrazide
SMILESCC(C)CC(=O)NNc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1Cl
InChIInChI=1S/C21H19Cl3F3N3O2/c1-11(2)5-19(31)29-28-17-6-12(3-4-16(17)24)18-10-20(32-30-18,21(25,26)27)13-7-14(22)9-15(23)8-13/h3-4,6-9,11,28H,5,10H2,1-2H3,(H,29,31)
InChIKeyRCCSMZHTILQLBO-UHFFFAOYSA-N
XLogP6.72
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.76
LogP ≤ 56.72
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]-3-methylbutanehydrazide?
The IUPAC name of N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-methylbutanehydrazide (CID 56645663) is N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-methylbutanehydrazide.
What is the SMILES notation for N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-methylbutanehydrazide?
The canonical SMILES for N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-methylbutanehydrazide is CC(C)CC(=O)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]-3-methylbutanehydrazide?
The InChIKey is RCCSMZHTILQLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl3F3N3O2/c1-11(2)5-19(31)29-28-17-6-12(3-4-16(17)24)18-10-20(32-30-18,21(25,26)27)13-7-14(22)9-15(23)8-13/h3-4,6-9,11,28H,5,10H2,1-2H3,(H,29,31).
What are the key properties of N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-methylbutanehydrazide?
N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-methylbutanehydrazide has a molecular weight of 508.76 g/mol, XLogP of 6.72, 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]-3-methylbutanehydrazide is sourced from PubChem (CID 56645663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).