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

C20H17Cl3F3N3O2 — CID 56645753

IUPACN'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]butanehydrazide
SMILESCCCC(=O)NNc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1Cl
InChIInChI=1S/C20H17Cl3F3N3O2/c1-2-3-18(30)28-27-16-6-11(4-5-15(16)23)17-10-19(31-29-17,20(24,25)26)12-7-13(21)9-14(22)8-12/h4-9,27H,2-3,10H2,1H3,(H,28,30)
InChIKeyCJLYNSNVCIZFJT-UHFFFAOYSA-N
MW494.73 g/mol
LogP6.47
Rot. Bonds6

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

N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]butanehydrazide (PubChem CID 56645753) has the molecular formula C20H17Cl3F3N3O2 and a molecular weight of 494.73 g/mol. Its IUPAC name is N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]butanehydrazide.

Molecular Properties

Compound NameN'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]butanehydrazide
PubChem CID56645753
Molecular FormulaC20H17Cl3F3N3O2
Molecular Weight494.73 g/mol
Exact Mass493.03
IUPAC NameN'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]butanehydrazide
SMILESCCCC(=O)NNc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1Cl
InChIInChI=1S/C20H17Cl3F3N3O2/c1-2-3-18(30)28-27-16-6-11(4-5-15(16)23)17-10-19(31-29-17,20(24,25)26)12-7-13(21)9-14(22)8-12/h4-9,27H,2-3,10H2,1H3,(H,28,30)
InChIKeyCJLYNSNVCIZFJT-UHFFFAOYSA-N
XLogP6.47
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.73
LogP ≤ 56.47
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]butanehydrazide?
The IUPAC name of N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]butanehydrazide (CID 56645753) is N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]butanehydrazide.
What is the SMILES notation for N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]butanehydrazide?
The canonical SMILES for N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]butanehydrazide is CCCC(=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]butanehydrazide?
The InChIKey is CJLYNSNVCIZFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl3F3N3O2/c1-2-3-18(30)28-27-16-6-11(4-5-15(16)23)17-10-19(31-29-17,20(24,25)26)12-7-13(21)9-14(22)8-12/h4-9,27H,2-3,10H2,1H3,(H,28,30).
What are the key properties of N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]butanehydrazide?
N'-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]butanehydrazide has a molecular weight of 494.73 g/mol, XLogP of 6.47, 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]butanehydrazide is sourced from PubChem (CID 56645753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).