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

C19H13BrF5N3O3 — CID 89157118

IUPAC3-[2-amino-1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide
SMILESNCC(Oc1ccc(F)c(C(N)=O)c1F)c1nc(-c2ccc(C(F)(F)F)cc2)c(Br)o1
InChIInChI=1S/C19H13BrF5N3O3/c20-16-15(8-1-3-9(4-2-8)19(23,24)25)28-18(31-16)12(7-26)30-11-6-5-10(21)13(14(11)22)17(27)29/h1-6,12H,7,26H2,(H2,27,29)
InChIKeyRAFLAWZQQQZUDQ-UHFFFAOYSA-N
MW506.23 g/mol
LogP4.58
Rot. Bonds6

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

3-[2-amino-1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide (PubChem CID 89157118) has the molecular formula C19H13BrF5N3O3 and a molecular weight of 506.23 g/mol. Its IUPAC name is 3-[2-amino-1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide.

Molecular Properties

Compound Name3-[2-amino-1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide
PubChem CID89157118
Molecular FormulaC19H13BrF5N3O3
Molecular Weight506.23 g/mol
Exact Mass505.01
IUPAC Name3-[2-amino-1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide
SMILESNCC(Oc1ccc(F)c(C(N)=O)c1F)c1nc(-c2ccc(C(F)(F)F)cc2)c(Br)o1
InChIInChI=1S/C19H13BrF5N3O3/c20-16-15(8-1-3-9(4-2-8)19(23,24)25)28-18(31-16)12(7-26)30-11-6-5-10(21)13(14(11)22)17(27)29/h1-6,12H,7,26H2,(H2,27,29)
InChIKeyRAFLAWZQQQZUDQ-UHFFFAOYSA-N
XLogP4.58
TPSA104.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.23
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide?
The IUPAC name of 3-[2-amino-1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide (CID 89157118) is 3-[2-amino-1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide.
What is the SMILES notation for 3-[2-amino-1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide?
The canonical SMILES for 3-[2-amino-1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide is NCC(Oc1ccc(F)c(C(N)=O)c1F)c1nc(-c2ccc(C(F)(F)F)cc2)c(Br)o1.
What is the InChIKey of 3-[2-amino-1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide?
The InChIKey is RAFLAWZQQQZUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrF5N3O3/c20-16-15(8-1-3-9(4-2-8)19(23,24)25)28-18(31-16)12(7-26)30-11-6-5-10(21)13(14(11)22)17(27)29/h1-6,12H,7,26H2,(H2,27,29).
What are the key properties of 3-[2-amino-1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide?
3-[2-amino-1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide has a molecular weight of 506.23 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide is sourced from PubChem (CID 89157118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).