2-[N-[[3-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethoxy]phenyl]methyl]-3-(trifluoromethoxy)anilino]acetic acid

C26H22F3N3O5 — CID 20770886

IUPAC2-[N-[[3-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethoxy]phenyl]methyl]-3-(trifluoromethoxy)anilino]acetic acid
SMILESO=C(O)CN(Cc1cccc(OCCc2noc(-c3ccccc3)n2)c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C26H22F3N3O5/c27-26(28,29)36-22-11-5-9-20(15-22)32(17-24(33)34)16-18-6-4-10-21(14-18)35-13-12-23-30-25(37-31-23)19-7-2-1-3-8-19/h1-11,14-15H,12-13,16-17H2,(H,33,34)
InChIKeyWBPIYKDVDGLHJE-UHFFFAOYSA-N
MW513.47 g/mol
LogP5.35
Rot. Bonds11

About 2-[N-[[3-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethoxy]phenyl]methyl]-3-(trifluoromethoxy)anilino]acetic acid

2-[N-[[3-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethoxy]phenyl]methyl]-3-(trifluoromethoxy)anilino]acetic acid (PubChem CID 20770886) has the molecular formula C26H22F3N3O5 and a molecular weight of 513.47 g/mol. Its IUPAC name is 2-[N-[[3-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethoxy]phenyl]methyl]-3-(trifluoromethoxy)anilino]acetic acid.

Molecular Properties

Compound Name2-[N-[[3-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethoxy]phenyl]methyl]-3-(trifluoromethoxy)anilino]acetic acid
PubChem CID20770886
Molecular FormulaC26H22F3N3O5
Molecular Weight513.47 g/mol
Exact Mass513.15
IUPAC Name2-[N-[[3-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethoxy]phenyl]methyl]-3-(trifluoromethoxy)anilino]acetic acid
SMILESO=C(O)CN(Cc1cccc(OCCc2noc(-c3ccccc3)n2)c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C26H22F3N3O5/c27-26(28,29)36-22-11-5-9-20(15-22)32(17-24(33)34)16-18-6-4-10-21(14-18)35-13-12-23-30-25(37-31-23)19-7-2-1-3-8-19/h1-11,14-15H,12-13,16-17H2,(H,33,34)
InChIKeyWBPIYKDVDGLHJE-UHFFFAOYSA-N
XLogP5.35
TPSA97.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.47
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[N-[[3-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethoxy]phenyl]methyl]-3-(trifluoromethoxy)anilino]acetic acid?
The IUPAC name of 2-[N-[[3-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethoxy]phenyl]methyl]-3-(trifluoromethoxy)anilino]acetic acid (CID 20770886) is 2-[N-[[3-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethoxy]phenyl]methyl]-3-(trifluoromethoxy)anilino]acetic acid.
What is the SMILES notation for 2-[N-[[3-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethoxy]phenyl]methyl]-3-(trifluoromethoxy)anilino]acetic acid?
The canonical SMILES for 2-[N-[[3-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethoxy]phenyl]methyl]-3-(trifluoromethoxy)anilino]acetic acid is O=C(O)CN(Cc1cccc(OCCc2noc(-c3ccccc3)n2)c1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-[N-[[3-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethoxy]phenyl]methyl]-3-(trifluoromethoxy)anilino]acetic acid?
The InChIKey is WBPIYKDVDGLHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O5/c27-26(28,29)36-22-11-5-9-20(15-22)32(17-24(33)34)16-18-6-4-10-21(14-18)35-13-12-23-30-25(37-31-23)19-7-2-1-3-8-19/h1-11,14-15H,12-13,16-17H2,(H,33,34).
What are the key properties of 2-[N-[[3-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethoxy]phenyl]methyl]-3-(trifluoromethoxy)anilino]acetic acid?
2-[N-[[3-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethoxy]phenyl]methyl]-3-(trifluoromethoxy)anilino]acetic acid has a molecular weight of 513.47 g/mol, XLogP of 5.35, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[[3-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethoxy]phenyl]methyl]-3-(trifluoromethoxy)anilino]acetic acid is sourced from PubChem (CID 20770886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).