2-[[3-fluoro-5-[5-[3-(methoxymethyl)-4-phenylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid

C26H24FN3O4 — CID 58066224

IUPAC2-[[3-fluoro-5-[5-[3-(methoxymethyl)-4-phenylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
SMILESCOCc1cc(-c2nc(-c3cc(F)cc(CN(C)CC(=O)O)c3)no2)ccc1-c1ccccc1
InChIInChI=1S/C26H24FN3O4/c1-30(15-24(31)32)14-17-10-20(13-22(27)11-17)25-28-26(34-29-25)19-8-9-23(21(12-19)16-33-2)18-6-4-3-5-7-18/h3-13H,14-16H2,1-2H3,(H,31,32)
InChIKeyJEPPSUDXUOSZPE-UHFFFAOYSA-N
MW461.49 g/mol
LogP4.87
Rot. Bonds9

About 2-[[3-fluoro-5-[5-[3-(methoxymethyl)-4-phenylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid

2-[[3-fluoro-5-[5-[3-(methoxymethyl)-4-phenylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid (PubChem CID 58066224) has the molecular formula C26H24FN3O4 and a molecular weight of 461.49 g/mol. Its IUPAC name is 2-[[3-fluoro-5-[5-[3-(methoxymethyl)-4-phenylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-fluoro-5-[5-[3-(methoxymethyl)-4-phenylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
PubChem CID58066224
Molecular FormulaC26H24FN3O4
Molecular Weight461.49 g/mol
Exact Mass461.18
IUPAC Name2-[[3-fluoro-5-[5-[3-(methoxymethyl)-4-phenylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
SMILESCOCc1cc(-c2nc(-c3cc(F)cc(CN(C)CC(=O)O)c3)no2)ccc1-c1ccccc1
InChIInChI=1S/C26H24FN3O4/c1-30(15-24(31)32)14-17-10-20(13-22(27)11-17)25-28-26(34-29-25)19-8-9-23(21(12-19)16-33-2)18-6-4-3-5-7-18/h3-13H,14-16H2,1-2H3,(H,31,32)
InChIKeyJEPPSUDXUOSZPE-UHFFFAOYSA-N
XLogP4.87
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-[5-[3-(methoxymethyl)-4-phenylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
CID 58066357
2-[[4-[5-[4-(2-chlorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
CID 46940920
2-[[4-[5-[4-(3-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
CID 58066344
2-[[4-[5-[4-(5-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
CID 46941017
tert-butyl 3-[[3-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoate
CID 66677970
2-[[3-[5-[3-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]-5-fluorophenyl]methyl-methylamino]acetic acid
CID 46931677
3-[[3-[5-[4-(4-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoic acid
CID 130415276
2-[[5-[5-[4-(2-chlorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl-methylamino]acetic acid
CID 46908436
1-[[2-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propan-2-one
CID 58066281
tert-butyl 2-[[3-[5-[4-(3-fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate
CID 66678283
2-[[4-[5-[3-(methoxymethyl)-4-[4-[2-[methyl-[[3-[5-[3-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetyl]oxy-2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
CID 91156070
2-[[4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]ethanol
CID 91558654

Frequently Asked Questions

What is the IUPAC name of 2-[[3-fluoro-5-[5-[3-(methoxymethyl)-4-phenylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid?
The IUPAC name of 2-[[3-fluoro-5-[5-[3-(methoxymethyl)-4-phenylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid (CID 58066224) is 2-[[3-fluoro-5-[5-[3-(methoxymethyl)-4-phenylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid.
What is the SMILES notation for 2-[[3-fluoro-5-[5-[3-(methoxymethyl)-4-phenylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid?
The canonical SMILES for 2-[[3-fluoro-5-[5-[3-(methoxymethyl)-4-phenylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid is COCc1cc(-c2nc(-c3cc(F)cc(CN(C)CC(=O)O)c3)no2)ccc1-c1ccccc1.
What is the InChIKey of 2-[[3-fluoro-5-[5-[3-(methoxymethyl)-4-phenylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid?
The InChIKey is JEPPSUDXUOSZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O4/c1-30(15-24(31)32)14-17-10-20(13-22(27)11-17)25-28-26(34-29-25)19-8-9-23(21(12-19)16-33-2)18-6-4-3-5-7-18/h3-13H,14-16H2,1-2H3,(H,31,32).
What are the key properties of 2-[[3-fluoro-5-[5-[3-(methoxymethyl)-4-phenylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid?
2-[[3-fluoro-5-[5-[3-(methoxymethyl)-4-phenylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid has a molecular weight of 461.49 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-fluoro-5-[5-[3-(methoxymethyl)-4-phenylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid is sourced from PubChem (CID 58066224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).