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

C25H21F2N3O4 — CID 46940740

IUPAC2-[[2-fluoro-4-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid
SMILESCOCc1cc(-c2nc(-c3ccc(CNCC(=O)O)c(F)c3)no2)ccc1-c1ccccc1F
InChIInChI=1S/C25H21F2N3O4/c1-33-14-18-10-16(8-9-19(18)20-4-2-3-5-21(20)26)25-29-24(30-34-25)15-6-7-17(22(27)11-15)12-28-13-23(31)32/h2-11,28H,12-14H2,1H3,(H,31,32)
InChIKeyKXLQYMAYQZXZBQ-UHFFFAOYSA-N
MW465.46 g/mol
LogP4.67
Rot. Bonds9

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

2-[[2-fluoro-4-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid (PubChem CID 46940740) has the molecular formula C25H21F2N3O4 and a molecular weight of 465.46 g/mol. Its IUPAC name is 2-[[2-fluoro-4-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-fluoro-4-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid
PubChem CID46940740
Molecular FormulaC25H21F2N3O4
Molecular Weight465.46 g/mol
Exact Mass465.15
IUPAC Name2-[[2-fluoro-4-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid
SMILESCOCc1cc(-c2nc(-c3ccc(CNCC(=O)O)c(F)c3)no2)ccc1-c1ccccc1F
InChIInChI=1S/C25H21F2N3O4/c1-33-14-18-10-16(8-9-19(18)20-4-2-3-5-21(20)26)25-29-24(30-34-25)15-6-7-17(22(27)11-15)12-28-13-23(31)32/h2-11,28H,12-14H2,1H3,(H,31,32)
InChIKeyKXLQYMAYQZXZBQ-UHFFFAOYSA-N
XLogP4.67
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 54.67
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-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid?
The IUPAC name of 2-[[2-fluoro-4-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid (CID 46940740) is 2-[[2-fluoro-4-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid.
What is the SMILES notation for 2-[[2-fluoro-4-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid?
The canonical SMILES for 2-[[2-fluoro-4-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid is COCc1cc(-c2nc(-c3ccc(CNCC(=O)O)c(F)c3)no2)ccc1-c1ccccc1F.
What is the InChIKey of 2-[[2-fluoro-4-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid?
The InChIKey is KXLQYMAYQZXZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N3O4/c1-33-14-18-10-16(8-9-19(18)20-4-2-3-5-21(20)26)25-29-24(30-34-25)15-6-7-17(22(27)11-15)12-28-13-23(31)32/h2-11,28H,12-14H2,1H3,(H,31,32).
What are the key properties of 2-[[2-fluoro-4-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid?
2-[[2-fluoro-4-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid has a molecular weight of 465.46 g/mol, XLogP of 4.67, 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-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid is sourced from PubChem (CID 46940740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).