2-[[2-ethyl-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid

C28H28F3N3O3 — CID 129171507

IUPAC2-[[2-ethyl-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
SMILESCCc1cc(C2N=C(c3ccc(-c4ccccc4C)c(C(F)(F)F)c3)ON2)ccc1CN(C)CC(=O)O
InChIInChI=1S/C28H28F3N3O3/c1-4-18-13-19(9-10-21(18)15-34(3)16-25(35)36)26-32-27(37-33-26)20-11-12-23(24(14-20)28(29,30)31)22-8-6-5-7-17(22)2/h5-14,26,33H,4,15-16H2,1-3H3,(H,35,36)
InChIKeyZMEMMALPPCGLKX-UHFFFAOYSA-N
MW511.54 g/mol
LogP5.74
Rot. Bonds8

About 2-[[2-ethyl-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid

2-[[2-ethyl-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid (PubChem CID 129171507) has the molecular formula C28H28F3N3O3 and a molecular weight of 511.54 g/mol. Its IUPAC name is 2-[[2-ethyl-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-ethyl-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
PubChem CID129171507
Molecular FormulaC28H28F3N3O3
Molecular Weight511.54 g/mol
Exact Mass511.21
IUPAC Name2-[[2-ethyl-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
SMILESCCc1cc(C2N=C(c3ccc(-c4ccccc4C)c(C(F)(F)F)c3)ON2)ccc1CN(C)CC(=O)O
InChIInChI=1S/C28H28F3N3O3/c1-4-18-13-19(9-10-21(18)15-34(3)16-25(35)36)26-32-27(37-33-26)20-11-12-23(24(14-20)28(29,30)31)22-8-6-5-7-17(22)2/h5-14,26,33H,4,15-16H2,1-3H3,(H,35,36)
InChIKeyZMEMMALPPCGLKX-UHFFFAOYSA-N
XLogP5.74
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.54
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethyl-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid?
The IUPAC name of 2-[[2-ethyl-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid (CID 129171507) is 2-[[2-ethyl-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid.
What is the SMILES notation for 2-[[2-ethyl-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid?
The canonical SMILES for 2-[[2-ethyl-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid is CCc1cc(C2N=C(c3ccc(-c4ccccc4C)c(C(F)(F)F)c3)ON2)ccc1CN(C)CC(=O)O.
What is the InChIKey of 2-[[2-ethyl-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid?
The InChIKey is ZMEMMALPPCGLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O3/c1-4-18-13-19(9-10-21(18)15-34(3)16-25(35)36)26-32-27(37-33-26)20-11-12-23(24(14-20)28(29,30)31)22-8-6-5-7-17(22)2/h5-14,26,33H,4,15-16H2,1-3H3,(H,35,36).
What are the key properties of 2-[[2-ethyl-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid?
2-[[2-ethyl-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid has a molecular weight of 511.54 g/mol, XLogP of 5.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-ethyl-4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid is sourced from PubChem (CID 129171507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).