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

C22H16BrF5N2O3 — CID 86718636

IUPAC3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]pent-4-enoxy]-2,6-difluorobenzamide
SMILESC=CCCC(Oc1ccc(F)c(C(N)=O)c1F)c1nc(-c2ccc(C(F)(F)F)cc2)c(Br)o1
InChIInChI=1S/C22H16BrF5N2O3/c1-2-3-4-15(32-14-10-9-13(24)16(17(14)25)20(29)31)21-30-18(19(23)33-21)11-5-7-12(8-6-11)22(26,27)28/h2,5-10,15H,1,3-4H2,(H2,29,31)
InChIKeyXPSMMFGBGITKNQ-UHFFFAOYSA-N
MW531.28 g/mol
LogP6.59
Rot. Bonds8

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

3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]pent-4-enoxy]-2,6-difluorobenzamide (PubChem CID 86718636) has the molecular formula C22H16BrF5N2O3 and a molecular weight of 531.28 g/mol. Its IUPAC name is 3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]pent-4-enoxy]-2,6-difluorobenzamide.

Molecular Properties

Compound Name3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]pent-4-enoxy]-2,6-difluorobenzamide
PubChem CID86718636
Molecular FormulaC22H16BrF5N2O3
Molecular Weight531.28 g/mol
Exact Mass530.03
IUPAC Name3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]pent-4-enoxy]-2,6-difluorobenzamide
SMILESC=CCCC(Oc1ccc(F)c(C(N)=O)c1F)c1nc(-c2ccc(C(F)(F)F)cc2)c(Br)o1
InChIInChI=1S/C22H16BrF5N2O3/c1-2-3-4-15(32-14-10-9-13(24)16(17(14)25)20(29)31)21-30-18(19(23)33-21)11-5-7-12(8-6-11)22(26,27)28/h2,5-10,15H,1,3-4H2,(H2,29,31)
InChIKeyXPSMMFGBGITKNQ-UHFFFAOYSA-N
XLogP6.59
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.28
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-3-hydroxypropoxy]-2,6-difluorobenzamide
CID 66574789
3-[2-amino-1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide
CID 89157118
3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-4-hydroxy-3-(hydroxymethyl)butoxy]-2,6-difluorobenzamide
CID 86718642
methyl N-[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]carbamate
CID 140641146
[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl] N-pyridin-4-ylcarbamate
CID 89157483
[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl] N-[2-(methylamino)ethyl]carbamate
CID 72947913
N-[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]pyridine-2-carboxamide
CID 90123143
[3-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-3-(3-carbamoyl-2,4-difluorophenoxy)propyl]-(pyrimidin-4-ylmethyl)carbamic acid
CID 130301527
3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluoro-N-methylbenzamide
CID 138725973
[2-(3-carbamoyl-2,4-difluorophenoxy)-2-[5-chloro-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] carbamate
CID 66574653
[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamic acid
CID 90123024
3-[1-[5-bromo-4-(4-chlorophenyl)-1,3-oxazol-2-yl]-2-methoxyethoxy]-2,6-difluorobenzamide
CID 90152215

Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]pent-4-enoxy]-2,6-difluorobenzamide?
The IUPAC name of 3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]pent-4-enoxy]-2,6-difluorobenzamide (CID 86718636) is 3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]pent-4-enoxy]-2,6-difluorobenzamide.
What is the SMILES notation for 3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]pent-4-enoxy]-2,6-difluorobenzamide?
The canonical SMILES for 3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]pent-4-enoxy]-2,6-difluorobenzamide is C=CCCC(Oc1ccc(F)c(C(N)=O)c1F)c1nc(-c2ccc(C(F)(F)F)cc2)c(Br)o1.
What is the InChIKey of 3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]pent-4-enoxy]-2,6-difluorobenzamide?
The InChIKey is XPSMMFGBGITKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrF5N2O3/c1-2-3-4-15(32-14-10-9-13(24)16(17(14)25)20(29)31)21-30-18(19(23)33-21)11-5-7-12(8-6-11)22(26,27)28/h2,5-10,15H,1,3-4H2,(H2,29,31).
What are the key properties of 3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]pent-4-enoxy]-2,6-difluorobenzamide?
3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]pent-4-enoxy]-2,6-difluorobenzamide has a molecular weight of 531.28 g/mol, XLogP of 6.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]pent-4-enoxy]-2,6-difluorobenzamide is sourced from PubChem (CID 86718636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).