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

C26H23F2N3O4 — CID 46940390

IUPAC2-[[3-fluoro-5-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
SMILESCOCc1cc(-c2nc(-c3cc(F)cc(CN(C)CC(=O)O)c3)no2)ccc1-c1ccccc1F
InChIInChI=1S/C26H23F2N3O4/c1-31(14-24(32)33)13-16-9-18(12-20(27)10-16)25-29-26(35-30-25)17-7-8-21(19(11-17)15-34-2)22-5-3-4-6-23(22)28/h3-12H,13-15H2,1-2H3,(H,32,33)
InChIKeyPWEOCGBDWNCWAW-UHFFFAOYSA-N
MW479.48 g/mol
LogP5.01
Rot. Bonds9

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

2-[[3-fluoro-5-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid (PubChem CID 46940390) has the molecular formula C26H23F2N3O4 and a molecular weight of 479.48 g/mol. Its IUPAC name is 2-[[3-fluoro-5-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-fluoro-5-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
PubChem CID46940390
Molecular FormulaC26H23F2N3O4
Molecular Weight479.48 g/mol
Exact Mass479.17
IUPAC Name2-[[3-fluoro-5-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
SMILESCOCc1cc(-c2nc(-c3cc(F)cc(CN(C)CC(=O)O)c3)no2)ccc1-c1ccccc1F
InChIInChI=1S/C26H23F2N3O4/c1-31(14-24(32)33)13-16-9-18(12-20(27)10-16)25-29-26(35-30-25)17-7-8-21(19(11-17)15-34-2)22-5-3-4-6-23(22)28/h3-12H,13-15H2,1-2H3,(H,32,33)
InChIKeyPWEOCGBDWNCWAW-UHFFFAOYSA-N
XLogP5.01
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.48
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-fluoro-5-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid?
The IUPAC name of 2-[[3-fluoro-5-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid (CID 46940390) is 2-[[3-fluoro-5-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid.
What is the SMILES notation for 2-[[3-fluoro-5-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid?
The canonical SMILES for 2-[[3-fluoro-5-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-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-c1ccccc1F.
What is the InChIKey of 2-[[3-fluoro-5-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid?
The InChIKey is PWEOCGBDWNCWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N3O4/c1-31(14-24(32)33)13-16-9-18(12-20(27)10-16)25-29-26(35-30-25)17-7-8-21(19(11-17)15-34-2)22-5-3-4-6-23(22)28/h3-12H,13-15H2,1-2H3,(H,32,33).
What are the key properties of 2-[[3-fluoro-5-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid?
2-[[3-fluoro-5-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid has a molecular weight of 479.48 g/mol, XLogP of 5.01, 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-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid is sourced from PubChem (CID 46940390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).