1-[(3S)-3-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidin-1-yl]ethanone

C15H13F4N3O3 — CID 146461572

About 1-[(3S)-3-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidin-1-yl]ethanone

1-[(3S)-3-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidin-1-yl]ethanone (PubChem CID 146461572) has the molecular formula C15H13F4N3O3 and a molecular weight of 359.28 g/mol. Its IUPAC name is 1-[(3S)-3-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3S)-3-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidin-1-yl]ethanone
• PubChem CID: 146461572
• Molecular Formula: C15H13F4N3O3
• Molecular Weight: 359.28 g/mol
• Exact Mass: 359.09
• IUPAC Name: 1-[(3S)-3-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidin-1-yl]ethanone
• SMILES: CC(=O)N1CC[C@H](Oc2ccc(-c3noc(C(F)(F)F)n3)c(F)c2)C1
• InChI: InChI=1S/C15H13F4N3O3/c1-8(23)22-5-4-10(7-22)24-9-2-3-11(12(16)6-9)13-20-14(25-21-13)15(17,18)19/h2-3,6,10H,4-5,7H2,1H3/t10-/m0/s1
• InChIKey: GFXLPPJQIUDQAN-JTQLQIEISA-N
• XLogP: 2.89
• TPSA: 68.46 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.28
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidin-1-yl]ethanone?

The IUPAC name of 1-[(3S)-3-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidin-1-yl]ethanone (CID 146461572) is 1-[(3S)-3-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 1-[(3S)-3-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidin-1-yl]ethanone?

The canonical SMILES for 1-[(3S)-3-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidin-1-yl]ethanone is CC(=O)N1CC[C@H](Oc2ccc(-c3noc(C(F)(F)F)n3)c(F)c2)C1.

What is the InChIKey of 1-[(3S)-3-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidin-1-yl]ethanone?

The InChIKey is GFXLPPJQIUDQAN-JTQLQIEISA-N. The full InChI is InChI=1S/C15H13F4N3O3/c1-8(23)22-5-4-10(7-22)24-9-2-3-11(12(16)6-9)13-20-14(25-21-13)15(17,18)19/h2-3,6,10H,4-5,7H2,1H3/t10-/m0/s1.

What are the key properties of 1-[(3S)-3-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidin-1-yl]ethanone?

1-[(3S)-3-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidin-1-yl]ethanone has a molecular weight of 359.28 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[3-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 146461572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).