2,2-dimethyl-1-[(3S)-3-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidin-1-yl]propan-1-one

C18H20F3N3O3 — CID 156780383

About 2,2-dimethyl-1-[(3S)-3-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidin-1-yl]propan-1-one

2,2-dimethyl-1-[(3S)-3-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidin-1-yl]propan-1-one (PubChem CID 156780383) has the molecular formula C18H20F3N3O3 and a molecular weight of 383.37 g/mol. Its IUPAC name is 2,2-dimethyl-1-[(3S)-3-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 2,2-dimethyl-1-[(3S)-3-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidin-1-yl]propan-1-one
• PubChem CID: 156780383
• Molecular Formula: C18H20F3N3O3
• Molecular Weight: 383.37 g/mol
• Exact Mass: 383.15
• IUPAC Name: 2,2-dimethyl-1-[(3S)-3-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidin-1-yl]propan-1-one
• SMILES: CC(C)(C)C(=O)N1CC[C@H](Oc2cccc(-c3noc(C(F)(F)F)n3)c2)C1
• InChI: InChI=1S/C18H20F3N3O3/c1-17(2,3)16(25)24-8-7-13(10-24)26-12-6-4-5-11(9-12)14-22-15(27-23-14)18(19,20)21/h4-6,9,13H,7-8,10H2,1-3H3/t13-/m0/s1
• InChIKey: PWRFFLXRSITKRD-ZDUSSCGKSA-N
• XLogP: 3.78
• TPSA: 68.46 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.37
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2,2-dimethyl-1-[(3S)-3-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidin-1-yl]propan-1-one (CID 156780383) is 2,2-dimethyl-1-[(3S)-3-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidin-1-yl]propan-1-one.

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

The canonical SMILES for 2,2-dimethyl-1-[(3S)-3-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidin-1-yl]propan-1-one is CC(C)(C)C(=O)N1CC[C@H](Oc2cccc(-c3noc(C(F)(F)F)n3)c2)C1.

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

The InChIKey is PWRFFLXRSITKRD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20F3N3O3/c1-17(2,3)16(25)24-8-7-13(10-24)26-12-6-4-5-11(9-12)14-22-15(27-23-14)18(19,20)21/h4-6,9,13H,7-8,10H2,1-3H3/t13-/m0/s1.

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

2,2-dimethyl-1-[(3S)-3-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidin-1-yl]propan-1-one has a molecular weight of 383.37 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-1-[(3S)-3-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 156780383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).