4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide

C19H12Cl2F6N2O2 — CID 11340696

IUPAC4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(NCC(F)(F)F)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C19H12Cl2F6N2O2/c20-13-5-12(6-14(21)7-13)17(19(25,26)27)8-15(29-31-17)10-1-3-11(4-2-10)16(30)28-9-18(22,23)24/h1-7H,8-9H2,(H,28,30)
InChIKeyBLJGBULKBZJROO-UHFFFAOYSA-N
MW485.21 g/mol
LogP5.87
Rot. Bonds4

About 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 11340696) has the molecular formula C19H12Cl2F6N2O2 and a molecular weight of 485.21 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID11340696
Molecular FormulaC19H12Cl2F6N2O2
Molecular Weight485.21 g/mol
Exact Mass484.02
IUPAC Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(NCC(F)(F)F)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C19H12Cl2F6N2O2/c20-13-5-12(6-14(21)7-13)17(19(25,26)27)8-15(29-31-17)10-1-3-11(4-2-10)16(30)28-9-18(22,23)24/h1-7H,8-9H2,(H,28,30)
InChIKeyBLJGBULKBZJROO-UHFFFAOYSA-N
XLogP5.87
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.21
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Afoxolaner
CID 25154249
Fluralaner
CID 25144319
Esafoxolaner
CID 76961292
4-(5-(3,5-Dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)-N-((1-hydroxy-3,3-dimethyl-1,3-dihydrobenzo[c][1,2]oxaborol-5-yl)methyl)-2-methylbenzamide
CID 71575882
4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-(2-ethyl-3-oxo-1,2-oxazolidin-4-yl)-2-methylbenzamide
CID 87323565
(4-(5-(3,5-Dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)-2-methylbenzoyl)glycine
CID 23159805
4-[(5S)-5-(3,5-dichloro-4-fluoro-phenyl)-5-(trifluoromethyl)-4H-isoxazol-3-yl]-N-(1,1-dioxothietan-3-yl)-2-methyl-benzamide
CID 71529307
Fluxametamide
CID 137159471
Umifoxolaner
CID 122609622
4-[5-(3,5-Dichlorophenyl)-4,5-dihydro-5-(trifluoromethyl)isoxazol-3-yl]-2-methyl-N-(thietan-3-yl)benzoic acid amide
CID 53355387
Fluralaner, (S)-
CID 54671401
Afoxolaner, (R)-
CID 71301235

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide (CID 11340696) is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide is O=C(NCC(F)(F)F)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1.
What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is BLJGBULKBZJROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2F6N2O2/c20-13-5-12(6-14(21)7-13)17(19(25,26)27)8-15(29-31-17)10-1-3-11(4-2-10)16(30)28-9-18(22,23)24/h1-7H,8-9H2,(H,28,30).
What are the key properties of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 485.21 g/mol, XLogP of 5.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 11340696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).