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

C25H22F3N3O3 — CID 89016971

IUPAC2-[methyl-[[3-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid
SMILESCN(CC(=O)O)Cc1cccc(C2=NC(c3ccc(-c4ccccc4)c(C(F)(F)F)c3)ON2)c1
InChIInChI=1S/C25H22F3N3O3/c1-31(15-22(32)33)14-16-6-5-9-18(12-16)23-29-24(34-30-23)19-10-11-20(17-7-3-2-4-8-17)21(13-19)25(26,27)28/h2-13,24H,14-15H2,1H3,(H,29,30)(H,32,33)
InChIKeyACYIGDUZKBGQGQ-UHFFFAOYSA-N
MW469.46 g/mol
LogP4.87
Rot. Bonds7

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

2-[methyl-[[3-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid (PubChem CID 89016971) has the molecular formula C25H22F3N3O3 and a molecular weight of 469.46 g/mol. Its IUPAC name is 2-[methyl-[[3-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[[3-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid
PubChem CID89016971
Molecular FormulaC25H22F3N3O3
Molecular Weight469.46 g/mol
Exact Mass469.16
IUPAC Name2-[methyl-[[3-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid
SMILESCN(CC(=O)O)Cc1cccc(C2=NC(c3ccc(-c4ccccc4)c(C(F)(F)F)c3)ON2)c1
InChIInChI=1S/C25H22F3N3O3/c1-31(15-22(32)33)14-16-6-5-9-18(12-16)23-29-24(34-30-23)19-10-11-20(17-7-3-2-4-8-17)21(13-19)25(26,27)28/h2-13,24H,14-15H2,1H3,(H,29,30)(H,32,33)
InChIKeyACYIGDUZKBGQGQ-UHFFFAOYSA-N
XLogP4.87
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[methyl-[[3-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[[3-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[[3-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid (CID 89016971) is 2-[methyl-[[3-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[[3-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[[3-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid is CN(CC(=O)O)Cc1cccc(C2=NC(c3ccc(-c4ccccc4)c(C(F)(F)F)c3)ON2)c1.
What is the InChIKey of 2-[methyl-[[3-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid?
The InChIKey is ACYIGDUZKBGQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O3/c1-31(15-22(32)33)14-16-6-5-9-18(12-16)23-29-24(34-30-23)19-10-11-20(17-7-3-2-4-8-17)21(13-19)25(26,27)28/h2-13,24H,14-15H2,1H3,(H,29,30)(H,32,33).
What are the key properties of 2-[methyl-[[3-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid?
2-[methyl-[[3-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid has a molecular weight of 469.46 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[[3-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 89016971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).