3-[2-[5-bromo-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide

C19H12BrF5N2O4 — CID 89157206

IUPAC3-[2-[5-bromo-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide
SMILESNC(=O)c1c(F)ccc(OCCc2nc(-c3ccc(OC(F)(F)F)cc3)c(Br)o2)c1F
InChIInChI=1S/C19H12BrF5N2O4/c20-17-16(9-1-3-10(4-2-9)31-19(23,24)25)27-13(30-17)7-8-29-12-6-5-11(21)14(15(12)22)18(26)28/h1-6H,7-8H2,(H2,26,28)
InChIKeyJCGIYYYULNUJGM-UHFFFAOYSA-N
MW507.21 g/mol
LogP5.00
Rot. Bonds7

About 3-[2-[5-bromo-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide

3-[2-[5-bromo-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide (PubChem CID 89157206) has the molecular formula C19H12BrF5N2O4 and a molecular weight of 507.21 g/mol. Its IUPAC name is 3-[2-[5-bromo-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide.

Molecular Properties

Compound Name3-[2-[5-bromo-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide
PubChem CID89157206
Molecular FormulaC19H12BrF5N2O4
Molecular Weight507.21 g/mol
Exact Mass505.99
IUPAC Name3-[2-[5-bromo-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide
SMILESNC(=O)c1c(F)ccc(OCCc2nc(-c3ccc(OC(F)(F)F)cc3)c(Br)o2)c1F
InChIInChI=1S/C19H12BrF5N2O4/c20-17-16(9-1-3-10(4-2-9)31-19(23,24)25)27-13(30-17)7-8-29-12-6-5-11(21)14(15(12)22)18(26)28/h1-6H,7-8H2,(H2,26,28)
InChIKeyJCGIYYYULNUJGM-UHFFFAOYSA-N
XLogP5.00
TPSA87.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.21
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-bromo-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide?
The IUPAC name of 3-[2-[5-bromo-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide (CID 89157206) is 3-[2-[5-bromo-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide.
What is the SMILES notation for 3-[2-[5-bromo-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide?
The canonical SMILES for 3-[2-[5-bromo-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide is NC(=O)c1c(F)ccc(OCCc2nc(-c3ccc(OC(F)(F)F)cc3)c(Br)o2)c1F.
What is the InChIKey of 3-[2-[5-bromo-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide?
The InChIKey is JCGIYYYULNUJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrF5N2O4/c20-17-16(9-1-3-10(4-2-9)31-19(23,24)25)27-13(30-17)7-8-29-12-6-5-11(21)14(15(12)22)18(26)28/h1-6H,7-8H2,(H2,26,28).
What are the key properties of 3-[2-[5-bromo-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide?
3-[2-[5-bromo-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide has a molecular weight of 507.21 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-bromo-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide is sourced from PubChem (CID 89157206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).