2-[[2,6-difluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid

C26H23F2N3O4 — CID 46941270

IUPAC2-[[2,6-difluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid
SMILESCOCc1cc(-c2nc(-c3cc(F)c(CNCC(=O)O)c(F)c3)no2)ccc1-c1ccccc1C
InChIInChI=1S/C26H23F2N3O4/c1-15-5-3-4-6-19(15)20-8-7-16(9-18(20)14-34-2)26-30-25(31-35-26)17-10-22(27)21(23(28)11-17)12-29-13-24(32)33/h3-11,29H,12-14H2,1-2H3,(H,32,33)
InChIKeyIKKXPBXGKRKVRW-UHFFFAOYSA-N
MW479.48 g/mol
LogP4.98
Rot. Bonds9

About 2-[[2,6-difluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid

2-[[2,6-difluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid (PubChem CID 46941270) has the molecular formula C26H23F2N3O4 and a molecular weight of 479.48 g/mol. Its IUPAC name is 2-[[2,6-difluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2,6-difluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid
PubChem CID46941270
Molecular FormulaC26H23F2N3O4
Molecular Weight479.48 g/mol
Exact Mass479.17
IUPAC Name2-[[2,6-difluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid
SMILESCOCc1cc(-c2nc(-c3cc(F)c(CNCC(=O)O)c(F)c3)no2)ccc1-c1ccccc1C
InChIInChI=1S/C26H23F2N3O4/c1-15-5-3-4-6-19(15)20-8-7-16(9-18(20)14-34-2)26-30-25(31-35-26)17-10-22(27)21(23(28)11-17)12-29-13-24(32)33/h3-11,29H,12-14H2,1-2H3,(H,32,33)
InChIKeyIKKXPBXGKRKVRW-UHFFFAOYSA-N
XLogP4.98
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-difluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid?
The IUPAC name of 2-[[2,6-difluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid (CID 46941270) is 2-[[2,6-difluoro-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-[[2,6-difluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid?
The canonical SMILES for 2-[[2,6-difluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid is COCc1cc(-c2nc(-c3cc(F)c(CNCC(=O)O)c(F)c3)no2)ccc1-c1ccccc1C.
What is the InChIKey of 2-[[2,6-difluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid?
The InChIKey is IKKXPBXGKRKVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N3O4/c1-15-5-3-4-6-19(15)20-8-7-16(9-18(20)14-34-2)26-30-25(31-35-26)17-10-22(27)21(23(28)11-17)12-29-13-24(32)33/h3-11,29H,12-14H2,1-2H3,(H,32,33).
What are the key properties of 2-[[2,6-difluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid?
2-[[2,6-difluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid has a molecular weight of 479.48 g/mol, XLogP of 4.98, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-difluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid is sourced from PubChem (CID 46941270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).