(3R,5S)-1-(1-benzofuran-2-ylmethyl)-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol

C22H18F3N3O4 — CID 26743748

About (3R,5S)-1-(1-benzofuran-2-ylmethyl)-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol

(3R,5S)-1-(1-benzofuran-2-ylmethyl)-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol (PubChem CID 26743748) has the molecular formula C22H18F3N3O4 and a molecular weight of 445.40 g/mol. Its IUPAC name is (3R,5S)-1-(1-benzofuran-2-ylmethyl)-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: (3R,5S)-1-(1-benzofuran-2-ylmethyl)-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
• PubChem CID: 26743748
• Molecular Formula: C22H18F3N3O4
• Molecular Weight: 445.40 g/mol
• Exact Mass: 445.12
• IUPAC Name: (3R,5S)-1-(1-benzofuran-2-ylmethyl)-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
• SMILES: O[C@@H]1C[C@@H](c2nc(-c3ccc(OC(F)(F)F)cc3)no2)N(Cc2cc3ccccc3o2)C1
• InChI: InChI=1S/C22H18F3N3O4/c23-22(24,25)31-16-7-5-13(6-8-16)20-26-21(32-27-20)18-10-15(29)11-28(18)12-17-9-14-3-1-2-4-19(14)30-17/h1-9,15,18,29H,10-12H2/t15-,18+/m1/s1
• InChIKey: UBTNKGFQZBBLES-QAPCUYQASA-N
• XLogP: 4.69
• TPSA: 84.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.40
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-(1-benzofuran-2-ylmethyl)-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?

The IUPAC name of (3R,5S)-1-(1-benzofuran-2-ylmethyl)-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol (CID 26743748) is (3R,5S)-1-(1-benzofuran-2-ylmethyl)-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol.

What is the SMILES notation for (3R,5S)-1-(1-benzofuran-2-ylmethyl)-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?

The canonical SMILES for (3R,5S)-1-(1-benzofuran-2-ylmethyl)-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol is O[C@@H]1C[C@@H](c2nc(-c3ccc(OC(F)(F)F)cc3)no2)N(Cc2cc3ccccc3o2)C1.

What is the InChIKey of (3R,5S)-1-(1-benzofuran-2-ylmethyl)-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?

The InChIKey is UBTNKGFQZBBLES-QAPCUYQASA-N. The full InChI is InChI=1S/C22H18F3N3O4/c23-22(24,25)31-16-7-5-13(6-8-16)20-26-21(32-27-20)18-10-15(29)11-28(18)12-17-9-14-3-1-2-4-19(14)30-17/h1-9,15,18,29H,10-12H2/t15-,18+/m1/s1.

What are the key properties of (3R,5S)-1-(1-benzofuran-2-ylmethyl)-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?

(3R,5S)-1-(1-benzofuran-2-ylmethyl)-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol has a molecular weight of 445.40 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-1-(1-benzofuran-2-ylmethyl)-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol is sourced from PubChem (CID 26743748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).