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

C21H17F4N3O4 — CID 146461461

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

[3-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone (PubChem CID 146461461) has the molecular formula C21H17F4N3O4 and a molecular weight of 451.38 g/mol. Its IUPAC name is [3-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

• Compound Name: [3-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
• PubChem CID: 146461461
• Molecular Formula: C21H17F4N3O4
• Molecular Weight: 451.38 g/mol
• Exact Mass: 451.12
• IUPAC Name: [3-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
• SMILES: COc1ccc(C(=O)N2CCC(Oc3ccc(-c4noc(C(F)(F)F)n4)cc3F)C2)cc1
• InChI: InChI=1S/C21H17F4N3O4/c1-30-14-5-2-12(3-6-14)19(29)28-9-8-15(11-28)31-17-7-4-13(10-16(17)22)18-26-20(32-27-18)21(23,24)25/h2-7,10,15H,8-9,11H2,1H3
• InChIKey: YFLINDVKDNHJPL-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 77.69 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.38
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [3-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone (CID 146461461) is [3-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone.

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

The canonical SMILES for [3-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CCC(Oc3ccc(-c4noc(C(F)(F)F)n4)cc3F)C2)cc1.

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

The InChIKey is YFLINDVKDNHJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N3O4/c1-30-14-5-2-12(3-6-14)19(29)28-9-8-15(11-28)31-17-7-4-13(10-16(17)22)18-26-20(32-27-18)21(23,24)25/h2-7,10,15H,8-9,11H2,1H3.

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

[3-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone has a molecular weight of 451.38 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 146461461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).