3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]propan-1-one

C24H26FN3O3 — CID 55808588

About 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]propan-1-one

3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 55808588) has the molecular formula C24H26FN3O3 and a molecular weight of 423.49 g/mol. Its IUPAC name is 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]propan-1-one
• PubChem CID: 55808588
• Molecular Formula: C24H26FN3O3
• Molecular Weight: 423.49 g/mol
• Exact Mass: 423.20
• IUPAC Name: 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]propan-1-one
• SMILES: CCOc1ccc(-c2noc(CCC(=O)N3CCCC3Cc3cccc(F)c3)n2)cc1
• InChI: InChI=1S/C24H26FN3O3/c1-2-30-21-10-8-18(9-11-21)24-26-22(31-27-24)12-13-23(29)28-14-4-7-20(28)16-17-5-3-6-19(25)15-17/h3,5-6,8-11,15,20H,2,4,7,12-14,16H2,1H3
• InChIKey: OJWHZMKHYBLDHH-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 68.46 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.49
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]propan-1-one?

The IUPAC name of 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]propan-1-one (CID 55808588) is 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]propan-1-one.

What is the SMILES notation for 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]propan-1-one?

The canonical SMILES for 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]propan-1-one is CCOc1ccc(-c2noc(CCC(=O)N3CCCC3Cc3cccc(F)c3)n2)cc1.

What is the InChIKey of 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]propan-1-one?

The InChIKey is OJWHZMKHYBLDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O3/c1-2-30-21-10-8-18(9-11-21)24-26-22(31-27-24)12-13-23(29)28-14-4-7-20(28)16-17-5-3-6-19(25)15-17/h3,5-6,8-11,15,20H,2,4,7,12-14,16H2,1H3.

What are the key properties of 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]propan-1-one?

3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 423.49 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 55808588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).