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

C21H20F3N3O2 — CID 75615471

IUPAC2-(2-methoxyphenyl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole
SMILESCOc1ccccc1-c1nnc(C2CCN(Cc3ccc(C(F)(F)F)cc3)C2)o1
InChIInChI=1S/C21H20F3N3O2/c1-28-18-5-3-2-4-17(18)20-26-25-19(29-20)15-10-11-27(13-15)12-14-6-8-16(9-7-14)21(22,23)24/h2-9,15H,10-13H2,1H3
InChIKeyANRILASXSDDZHB-UHFFFAOYSA-N
MW403.40 g/mol
LogP4.75
Rot. Bonds5

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

2-(2-methoxyphenyl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole (PubChem CID 75615471) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole
PubChem CID75615471
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Name2-(2-methoxyphenyl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole
SMILESCOc1ccccc1-c1nnc(C2CCN(Cc3ccc(C(F)(F)F)cc3)C2)o1
InChIInChI=1S/C21H20F3N3O2/c1-28-18-5-3-2-4-17(18)20-26-25-19(29-20)15-10-11-27(13-15)12-14-6-8-16(9-7-14)21(22,23)24/h2-9,15H,10-13H2,1H3
InChIKeyANRILASXSDDZHB-UHFFFAOYSA-N
XLogP4.75
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2-methoxyphenyl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole (CID 75615471) is 2-(2-methoxyphenyl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-methoxyphenyl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-methoxyphenyl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole is COc1ccccc1-c1nnc(C2CCN(Cc3ccc(C(F)(F)F)cc3)C2)o1.
What is the InChIKey of 2-(2-methoxyphenyl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole?
The InChIKey is ANRILASXSDDZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c1-28-18-5-3-2-4-17(18)20-26-25-19(29-20)15-10-11-27(13-15)12-14-6-8-16(9-7-14)21(22,23)24/h2-9,15H,10-13H2,1H3.
What are the key properties of 2-(2-methoxyphenyl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole?
2-(2-methoxyphenyl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole has a molecular weight of 403.40 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 75615471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).