5-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

C19H15F3N4O4 — CID 25256074

IUPAC5-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cc(-c2nc(-c3ccccc3OC(F)(F)F)no2)ccc1N1CCCC1
InChIInChI=1S/C19H15F3N4O4/c20-19(21,22)29-16-6-2-1-5-13(16)17-23-18(30-24-17)12-7-8-14(15(11-12)26(27)28)25-9-3-4-10-25/h1-2,5-8,11H,3-4,9-10H2
InChIKeyORAXCUBCMOSCGX-UHFFFAOYSA-N
MW420.35 g/mol
LogP4.81
Rot. Bonds5

About 5-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

5-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (PubChem CID 25256074) has the molecular formula C19H15F3N4O4 and a molecular weight of 420.35 g/mol. Its IUPAC name is 5-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
PubChem CID25256074
Molecular FormulaC19H15F3N4O4
Molecular Weight420.35 g/mol
Exact Mass420.10
IUPAC Name5-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cc(-c2nc(-c3ccccc3OC(F)(F)F)no2)ccc1N1CCCC1
InChIInChI=1S/C19H15F3N4O4/c20-19(21,22)29-16-6-2-1-5-13(16)17-23-18(30-24-17)12-7-8-14(15(11-12)26(27)28)25-9-3-4-10-25/h1-2,5-8,11H,3-4,9-10H2
InChIKeyORAXCUBCMOSCGX-UHFFFAOYSA-N
XLogP4.81
TPSA94.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.35
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (CID 25256074) is 5-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is O=[N+]([O-])c1cc(-c2nc(-c3ccccc3OC(F)(F)F)no2)ccc1N1CCCC1.
What is the InChIKey of 5-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The InChIKey is ORAXCUBCMOSCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O4/c20-19(21,22)29-16-6-2-1-5-13(16)17-23-18(30-24-17)12-7-8-14(15(11-12)26(27)28)25-9-3-4-10-25/h1-2,5-8,11H,3-4,9-10H2.
What are the key properties of 5-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
5-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole has a molecular weight of 420.35 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 25256074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).