1-[2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one

C26H33FN4O3 — CID 170180920

About 1-[2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one

1-[2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one (PubChem CID 170180920) has the molecular formula C26H33FN4O3 and a molecular weight of 468.57 g/mol. Its IUPAC name is 1-[2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one.

Molecular Properties

• Compound Name: 1-[2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one
• PubChem CID: 170180920
• Molecular Formula: C26H33FN4O3
• Molecular Weight: 468.57 g/mol
• Exact Mass: 468.25
• IUPAC Name: 1-[2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one
• SMILES: CNC(C(=O)N1CC(O)CC1C1=NC(C)(c2ccc(-c3ccccc3F)cc2)ON1)C(C)(C)C
• InChI: InChI=1S/C26H33FN4O3/c1-25(2,3)22(28-5)24(33)31-15-18(32)14-21(31)23-29-26(4,34-30-23)17-12-10-16(11-13-17)19-8-6-7-9-20(19)27/h6-13,18,21-22,28,32H,14-15H2,1-5H3,(H,29,30)
• InChIKey: HXDCEJXSDLICKH-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 86.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.57
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one?

The IUPAC name of 1-[2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one (CID 170180920) is 1-[2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one.

What is the SMILES notation for 1-[2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one?

The canonical SMILES for 1-[2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one is CNC(C(=O)N1CC(O)CC1C1=NC(C)(c2ccc(-c3ccccc3F)cc2)ON1)C(C)(C)C.

What is the InChIKey of 1-[2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one?

The InChIKey is HXDCEJXSDLICKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O3/c1-25(2,3)22(28-5)24(33)31-15-18(32)14-21(31)23-29-26(4,34-30-23)17-12-10-16(11-13-17)19-8-6-7-9-20(19)27/h6-13,18,21-22,28,32H,14-15H2,1-5H3,(H,29,30).

What are the key properties of 1-[2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one?

1-[2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one has a molecular weight of 468.57 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one is sourced from PubChem (CID 170180920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).