2-[5-[4-[5-[3-fluoro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyrrolidin-3-yl]acetic acid

C24H26FN3O3 — CID 11510083

IUPAC2-[5-[4-[5-[3-fluoro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyrrolidin-3-yl]acetic acid
SMILESCC(C)Cc1ccc(-c2nc(-c3ccc(C4CC(CC(=O)O)CN4)cc3)no2)cc1F
InChIInChI=1S/C24H26FN3O3/c1-14(2)9-18-7-8-19(12-20(18)25)24-27-23(28-31-24)17-5-3-16(4-6-17)21-10-15(13-26-21)11-22(29)30/h3-8,12,14-15,21,26H,9-11,13H2,1-2H3,(H,29,30)
InChIKeyAIFGNBOECOWXEL-UHFFFAOYSA-N
MW423.49 g/mol
LogP4.87
Rot. Bonds7

About 2-[5-[4-[5-[3-fluoro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyrrolidin-3-yl]acetic acid

2-[5-[4-[5-[3-fluoro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyrrolidin-3-yl]acetic acid (PubChem CID 11510083) has the molecular formula C24H26FN3O3 and a molecular weight of 423.49 g/mol. Its IUPAC name is 2-[5-[4-[5-[3-fluoro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[4-[5-[3-fluoro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyrrolidin-3-yl]acetic acid
PubChem CID11510083
Molecular FormulaC24H26FN3O3
Molecular Weight423.49 g/mol
Exact Mass423.20
IUPAC Name2-[5-[4-[5-[3-fluoro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyrrolidin-3-yl]acetic acid
SMILESCC(C)Cc1ccc(-c2nc(-c3ccc(C4CC(CC(=O)O)CN4)cc3)no2)cc1F
InChIInChI=1S/C24H26FN3O3/c1-14(2)9-18-7-8-19(12-20(18)25)24-27-23(28-31-24)17-5-3-16(4-6-17)21-10-15(13-26-21)11-22(29)30/h3-8,12,14-15,21,26H,9-11,13H2,1-2H3,(H,29,30)
InChIKeyAIFGNBOECOWXEL-UHFFFAOYSA-N
XLogP4.87
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[5-[3-fluoro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[5-[4-[5-[3-fluoro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyrrolidin-3-yl]acetic acid (CID 11510083) is 2-[5-[4-[5-[3-fluoro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[4-[5-[3-fluoro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[5-[4-[5-[3-fluoro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyrrolidin-3-yl]acetic acid is CC(C)Cc1ccc(-c2nc(-c3ccc(C4CC(CC(=O)O)CN4)cc3)no2)cc1F.
What is the InChIKey of 2-[5-[4-[5-[3-fluoro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyrrolidin-3-yl]acetic acid?
The InChIKey is AIFGNBOECOWXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O3/c1-14(2)9-18-7-8-19(12-20(18)25)24-27-23(28-31-24)17-5-3-16(4-6-17)21-10-15(13-26-21)11-22(29)30/h3-8,12,14-15,21,26H,9-11,13H2,1-2H3,(H,29,30).
What are the key properties of 2-[5-[4-[5-[3-fluoro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyrrolidin-3-yl]acetic acid?
2-[5-[4-[5-[3-fluoro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyrrolidin-3-yl]acetic acid has a molecular weight of 423.49 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[5-[3-fluoro-4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 11510083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).