3-[2-(difluoromethoxy)phenyl]-5-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole

C21H20F3N3O2 — CID 78898930

IUPAC3-[2-(difluoromethoxy)phenyl]-5-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESFc1cccc(CC2CCCN2Cc2nc(-c3ccccc3OC(F)F)no2)c1
InChIInChI=1S/C21H20F3N3O2/c22-15-6-3-5-14(11-15)12-16-7-4-10-27(16)13-19-25-20(26-29-19)17-8-1-2-9-18(17)28-21(23)24/h1-3,5-6,8-9,11,16,21H,4,7,10,12-13H2
InChIKeyJCNGKLKYBZVNHA-UHFFFAOYSA-N
MW403.40 g/mol
LogP4.68
Rot. Bonds7

About 3-[2-(difluoromethoxy)phenyl]-5-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole

3-[2-(difluoromethoxy)phenyl]-5-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 78898930) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)phenyl]-5-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[2-(difluoromethoxy)phenyl]-5-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID78898930
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Name3-[2-(difluoromethoxy)phenyl]-5-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESFc1cccc(CC2CCCN2Cc2nc(-c3ccccc3OC(F)F)no2)c1
InChIInChI=1S/C21H20F3N3O2/c22-15-6-3-5-14(11-15)12-16-7-4-10-27(16)13-19-25-20(26-29-19)17-8-1-2-9-18(17)28-21(23)24/h1-3,5-6,8-9,11,16,21H,4,7,10,12-13H2
InChIKeyJCNGKLKYBZVNHA-UHFFFAOYSA-N
XLogP4.68
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[2-(difluoromethoxy)phenyl]-5-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

3-(2-methoxyphenyl)-5-[[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 55829170
3-[2-(difluoromethoxy)phenyl]-5-[[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 78815482
1-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-ol
CID 78815383
3-[2-(difluoromethoxy)phenyl]-5-[(4-phenylpiperidin-1-yl)methyl]-1,2,4-oxadiazole
CID 78845832
3-(4-chlorophenyl)-5-[[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 55830718
3-[2-(difluoromethoxy)phenyl]-5-[(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-oxadiazole
CID 78817560
N-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-N-ethyl-3-fluoroaniline
CID 78902293
3-[(3-fluorophenyl)methyl]-5-[[2-(methoxymethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 45202615
2-[4-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]phenol
CID 78807327
4-[(2-benzylpyrrolidin-1-yl)methyl]-2-(3-fluorophenyl)-1,3-oxazole
CID 47025430
3-[2-(difluoromethoxy)phenyl]-5-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 78807787
[3-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120751343

Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethoxy)phenyl]-5-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[2-(difluoromethoxy)phenyl]-5-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole (CID 78898930) is 3-[2-(difluoromethoxy)phenyl]-5-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[2-(difluoromethoxy)phenyl]-5-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[2-(difluoromethoxy)phenyl]-5-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole is Fc1cccc(CC2CCCN2Cc2nc(-c3ccccc3OC(F)F)no2)c1.
What is the InChIKey of 3-[2-(difluoromethoxy)phenyl]-5-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is JCNGKLKYBZVNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c22-15-6-3-5-14(11-15)12-16-7-4-10-27(16)13-19-25-20(26-29-19)17-8-1-2-9-18(17)28-21(23)24/h1-3,5-6,8-9,11,16,21H,4,7,10,12-13H2.
What are the key properties of 3-[2-(difluoromethoxy)phenyl]-5-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
3-[2-(difluoromethoxy)phenyl]-5-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 403.40 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethoxy)phenyl]-5-[[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 78898930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).