3-[4-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]but-3-enoxy]-2,6-difluorobenzamide

C21H14BrF5N2O3 — CID 89157279

IUPAC3-[4-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]but-3-enoxy]-2,6-difluorobenzamide
SMILESNC(=O)c1c(F)ccc(OCCC=Cc2nc(-c3ccc(C(F)(F)F)cc3)c(Br)o2)c1F
InChIInChI=1S/C21H14BrF5N2O3/c22-19-18(11-4-6-12(7-5-11)21(25,26)27)29-15(32-19)3-1-2-10-31-14-9-8-13(23)16(17(14)24)20(28)30/h1,3-9H,2,10H2,(H2,28,30)
InChIKeyWBWWNUUASFYPIU-UHFFFAOYSA-N
MW517.25 g/mol
LogP5.98
Rot. Bonds7

About 3-[4-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]but-3-enoxy]-2,6-difluorobenzamide

3-[4-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]but-3-enoxy]-2,6-difluorobenzamide (PubChem CID 89157279) has the molecular formula C21H14BrF5N2O3 and a molecular weight of 517.25 g/mol. Its IUPAC name is 3-[4-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]but-3-enoxy]-2,6-difluorobenzamide.

Molecular Properties

Compound Name3-[4-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]but-3-enoxy]-2,6-difluorobenzamide
PubChem CID89157279
Molecular FormulaC21H14BrF5N2O3
Molecular Weight517.25 g/mol
Exact Mass516.01
IUPAC Name3-[4-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]but-3-enoxy]-2,6-difluorobenzamide
SMILESNC(=O)c1c(F)ccc(OCCC=Cc2nc(-c3ccc(C(F)(F)F)cc3)c(Br)o2)c1F
InChIInChI=1S/C21H14BrF5N2O3/c22-19-18(11-4-6-12(7-5-11)21(25,26)27)29-15(32-19)3-1-2-10-31-14-9-8-13(23)16(17(14)24)20(28)30/h1,3-9H,2,10H2,(H2,28,30)
InChIKeyWBWWNUUASFYPIU-UHFFFAOYSA-N
XLogP5.98
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.25
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]but-3-enoxy]-2,6-difluorobenzamide?
The IUPAC name of 3-[4-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]but-3-enoxy]-2,6-difluorobenzamide (CID 89157279) is 3-[4-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]but-3-enoxy]-2,6-difluorobenzamide.
What is the SMILES notation for 3-[4-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]but-3-enoxy]-2,6-difluorobenzamide?
The canonical SMILES for 3-[4-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]but-3-enoxy]-2,6-difluorobenzamide is NC(=O)c1c(F)ccc(OCCC=Cc2nc(-c3ccc(C(F)(F)F)cc3)c(Br)o2)c1F.
What is the InChIKey of 3-[4-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]but-3-enoxy]-2,6-difluorobenzamide?
The InChIKey is WBWWNUUASFYPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrF5N2O3/c22-19-18(11-4-6-12(7-5-11)21(25,26)27)29-15(32-19)3-1-2-10-31-14-9-8-13(23)16(17(14)24)20(28)30/h1,3-9H,2,10H2,(H2,28,30).
What are the key properties of 3-[4-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]but-3-enoxy]-2,6-difluorobenzamide?
3-[4-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]but-3-enoxy]-2,6-difluorobenzamide has a molecular weight of 517.25 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]but-3-enoxy]-2,6-difluorobenzamide is sourced from PubChem (CID 89157279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).