N'-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-ethylphenyl]-3,3,3-trifluoropropanehydrazide

C21H17Cl2F6N3O2 — CID 56645336

IUPACN'-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-ethylphenyl]-3,3,3-trifluoropropanehydrazide
SMILESCCc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1NNC(=O)CC(F)(F)F
InChIInChI=1S/C21H17Cl2F6N3O2/c1-2-11-3-4-12(5-16(11)30-31-18(33)10-20(24,25)26)17-9-19(34-32-17,21(27,28)29)13-6-14(22)8-15(23)7-13/h3-8,30H,2,9-10H2,1H3,(H,31,33)
InChIKeyBQSIDNOZIIYRNQ-UHFFFAOYSA-N
MW528.28 g/mol
LogP6.53
Rot. Bonds6

About N'-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-ethylphenyl]-3,3,3-trifluoropropanehydrazide

N'-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-ethylphenyl]-3,3,3-trifluoropropanehydrazide (PubChem CID 56645336) has the molecular formula C21H17Cl2F6N3O2 and a molecular weight of 528.28 g/mol. Its IUPAC name is N'-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-ethylphenyl]-3,3,3-trifluoropropanehydrazide.

Molecular Properties

Compound NameN'-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-ethylphenyl]-3,3,3-trifluoropropanehydrazide
PubChem CID56645336
Molecular FormulaC21H17Cl2F6N3O2
Molecular Weight528.28 g/mol
Exact Mass527.06
IUPAC NameN'-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-ethylphenyl]-3,3,3-trifluoropropanehydrazide
SMILESCCc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1NNC(=O)CC(F)(F)F
InChIInChI=1S/C21H17Cl2F6N3O2/c1-2-11-3-4-12(5-16(11)30-31-18(33)10-20(24,25)26)17-9-19(34-32-17,21(27,28)29)13-6-14(22)8-15(23)7-13/h3-8,30H,2,9-10H2,1H3,(H,31,33)
InChIKeyBQSIDNOZIIYRNQ-UHFFFAOYSA-N
XLogP6.53
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.28
LogP ≤ 56.53
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'-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-ethylphenyl]-3,3,3-trifluoropropanehydrazide?
The IUPAC name of N'-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-ethylphenyl]-3,3,3-trifluoropropanehydrazide (CID 56645336) is N'-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-ethylphenyl]-3,3,3-trifluoropropanehydrazide.
What is the SMILES notation for N'-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-ethylphenyl]-3,3,3-trifluoropropanehydrazide?
The canonical SMILES for N'-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-ethylphenyl]-3,3,3-trifluoropropanehydrazide is CCc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1NNC(=O)CC(F)(F)F.
What is the InChIKey of N'-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-ethylphenyl]-3,3,3-trifluoropropanehydrazide?
The InChIKey is BQSIDNOZIIYRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2F6N3O2/c1-2-11-3-4-12(5-16(11)30-31-18(33)10-20(24,25)26)17-9-19(34-32-17,21(27,28)29)13-6-14(22)8-15(23)7-13/h3-8,30H,2,9-10H2,1H3,(H,31,33).
What are the key properties of N'-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-ethylphenyl]-3,3,3-trifluoropropanehydrazide?
N'-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-ethylphenyl]-3,3,3-trifluoropropanehydrazide has a molecular weight of 528.28 g/mol, XLogP of 6.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-ethylphenyl]-3,3,3-trifluoropropanehydrazide is sourced from PubChem (CID 56645336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).