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

C20H26FN3O3 — CID 139003851

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

1-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one (PubChem CID 139003851) has the molecular formula C20H26FN3O3 and a molecular weight of 375.44 g/mol. Its IUPAC name is 1-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one
• PubChem CID: 139003851
• Molecular Formula: C20H26FN3O3
• Molecular Weight: 375.44 g/mol
• Exact Mass: 375.20
• IUPAC Name: 1-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one
• SMILES: CC(C)c1nnc(CCC(=O)N2CCC(CO)(Cc3ccc(F)cc3)C2)o1
• InChI: InChI=1S/C20H26FN3O3/c1-14(2)19-23-22-17(27-19)7-8-18(26)24-10-9-20(12-24,13-25)11-15-3-5-16(21)6-4-15/h3-6,14,25H,7-13H2,1-2H3
• InChIKey: HDFRJMMEPCHZIJ-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 79.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.44
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one (CID 139003851) is 1-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one.

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

The canonical SMILES for 1-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one is CC(C)c1nnc(CCC(=O)N2CCC(CO)(Cc3ccc(F)cc3)C2)o1.

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

The InChIKey is HDFRJMMEPCHZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O3/c1-14(2)19-23-22-17(27-19)7-8-18(26)24-10-9-20(12-24,13-25)11-15-3-5-16(21)6-4-15/h3-6,14,25H,7-13H2,1-2H3.

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

1-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one has a molecular weight of 375.44 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one is sourced from PubChem (CID 139003851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).