2-benzyl-5-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole

C20H19F2N3O — CID 51137388

IUPAC2-benzyl-5-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole
SMILESFc1ccc(CN2CC[C@H](c3nnc(Cc4ccccc4)o3)C2)cc1F
InChIInChI=1S/C20H19F2N3O/c21-17-7-6-15(10-18(17)22)12-25-9-8-16(13-25)20-24-23-19(26-20)11-14-4-2-1-3-5-14/h1-7,10,16H,8-9,11-13H2/t16-/m0/s1
InChIKeyQTRAYGNPQZVKQK-INIZCTEOSA-N
MW355.39 g/mol
LogP3.93
Rot. Bonds5

About 2-benzyl-5-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole

2-benzyl-5-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole (PubChem CID 51137388) has the molecular formula C20H19F2N3O and a molecular weight of 355.39 g/mol. Its IUPAC name is 2-benzyl-5-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-benzyl-5-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole
PubChem CID51137388
Molecular FormulaC20H19F2N3O
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name2-benzyl-5-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole
SMILESFc1ccc(CN2CC[C@H](c3nnc(Cc4ccccc4)o3)C2)cc1F
InChIInChI=1S/C20H19F2N3O/c21-17-7-6-15(10-18(17)22)12-25-9-8-16(13-25)20-24-23-19(26-20)11-14-4-2-1-3-5-14/h1-7,10,16H,8-9,11-13H2/t16-/m0/s1
InChIKeyQTRAYGNPQZVKQK-INIZCTEOSA-N
XLogP3.93
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-benzyl-5-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole (CID 51137388) is 2-benzyl-5-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-benzyl-5-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-benzyl-5-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole is Fc1ccc(CN2CC[C@H](c3nnc(Cc4ccccc4)o3)C2)cc1F.
What is the InChIKey of 2-benzyl-5-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole?
The InChIKey is QTRAYGNPQZVKQK-INIZCTEOSA-N. The full InChI is InChI=1S/C20H19F2N3O/c21-17-7-6-15(10-18(17)22)12-25-9-8-16(13-25)20-24-23-19(26-20)11-14-4-2-1-3-5-14/h1-7,10,16H,8-9,11-13H2/t16-/m0/s1.
What are the key properties of 2-benzyl-5-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole?
2-benzyl-5-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole has a molecular weight of 355.39 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 51137388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).