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

C25H22FN3O4 — CID 46940479

IUPAC2-[[4-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid
SMILESCOCc1cc(-c2nc(-c3ccc(CNCC(=O)O)cc3)no2)ccc1-c1ccccc1F
InChIInChI=1S/C25H22FN3O4/c1-32-15-19-12-18(10-11-20(19)21-4-2-3-5-22(21)26)25-28-24(29-33-25)17-8-6-16(7-9-17)13-27-14-23(30)31/h2-12,27H,13-15H2,1H3,(H,30,31)
InChIKeyLDQRYSAYGDBYEB-UHFFFAOYSA-N
MW447.47 g/mol
LogP4.53
Rot. Bonds9

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

2-[[4-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid (PubChem CID 46940479) has the molecular formula C25H22FN3O4 and a molecular weight of 447.47 g/mol. Its IUPAC name is 2-[[4-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid
PubChem CID46940479
Molecular FormulaC25H22FN3O4
Molecular Weight447.47 g/mol
Exact Mass447.16
IUPAC Name2-[[4-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid
SMILESCOCc1cc(-c2nc(-c3ccc(CNCC(=O)O)cc3)no2)ccc1-c1ccccc1F
InChIInChI=1S/C25H22FN3O4/c1-32-15-19-12-18(10-11-20(19)21-4-2-3-5-22(21)26)25-28-24(29-33-25)17-8-6-16(7-9-17)13-27-14-23(30)31/h2-12,27H,13-15H2,1H3,(H,30,31)
InChIKeyLDQRYSAYGDBYEB-UHFFFAOYSA-N
XLogP4.53
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid?
The IUPAC name of 2-[[4-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid (CID 46940479) is 2-[[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-[[4-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid?
The canonical SMILES for 2-[[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)cc3)no2)ccc1-c1ccccc1F.
What is the InChIKey of 2-[[4-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid?
The InChIKey is LDQRYSAYGDBYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O4/c1-32-15-19-12-18(10-11-20(19)21-4-2-3-5-22(21)26)25-28-24(29-33-25)17-8-6-16(7-9-17)13-27-14-23(30)31/h2-12,27H,13-15H2,1H3,(H,30,31).
What are the key properties of 2-[[4-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid?
2-[[4-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid has a molecular weight of 447.47 g/mol, XLogP of 4.53, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]acetic acid is sourced from PubChem (CID 46940479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).