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

C26H24FN3O4 — CID 46940653

IUPAC2-[[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid
SMILESCOCc1cc(-c2nc(-c3ccc(CNCC(=O)O)c(F)c3)no2)ccc1-c1ccccc1C
InChIInChI=1S/C26H24FN3O4/c1-16-5-3-4-6-21(16)22-10-9-18(11-20(22)15-33-2)26-29-25(30-34-26)17-7-8-19(23(27)12-17)13-28-14-24(31)32/h3-12,28H,13-15H2,1-2H3,(H,31,32)
InChIKeyYACAYVOOYZCLJD-UHFFFAOYSA-N
MW461.49 g/mol
LogP4.84
Rot. Bonds9

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

2-[[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid (PubChem CID 46940653) has the molecular formula C26H24FN3O4 and a molecular weight of 461.49 g/mol. Its IUPAC name is 2-[[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid
PubChem CID46940653
Molecular FormulaC26H24FN3O4
Molecular Weight461.49 g/mol
Exact Mass461.18
IUPAC Name2-[[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid
SMILESCOCc1cc(-c2nc(-c3ccc(CNCC(=O)O)c(F)c3)no2)ccc1-c1ccccc1C
InChIInChI=1S/C26H24FN3O4/c1-16-5-3-4-6-21(16)22-10-9-18(11-20(22)15-33-2)26-29-25(30-34-26)17-7-8-19(23(27)12-17)13-28-14-24(31)32/h3-12,28H,13-15H2,1-2H3,(H,31,32)
InChIKeyYACAYVOOYZCLJD-UHFFFAOYSA-N
XLogP4.84
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid?
The IUPAC name of 2-[[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid (CID 46940653) is 2-[[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid.
What is the SMILES notation for 2-[[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid?
The canonical SMILES for 2-[[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid is COCc1cc(-c2nc(-c3ccc(CNCC(=O)O)c(F)c3)no2)ccc1-c1ccccc1C.
What is the InChIKey of 2-[[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid?
The InChIKey is YACAYVOOYZCLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O4/c1-16-5-3-4-6-21(16)22-10-9-18(11-20(22)15-33-2)26-29-25(30-34-26)17-7-8-19(23(27)12-17)13-28-14-24(31)32/h3-12,28H,13-15H2,1-2H3,(H,31,32).
What are the key properties of 2-[[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid?
2-[[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid has a molecular weight of 461.49 g/mol, XLogP of 4.84, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid is sourced from PubChem (CID 46940653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).