5-[4-(azepan-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

C21H19F3N4O4 — CID 25256075

IUPAC5-[4-(azepan-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cc(-c2nc(-c3ccccc3OC(F)(F)F)no2)ccc1N1CCCCCC1
InChIInChI=1S/C21H19F3N4O4/c22-21(23,24)31-18-8-4-3-7-15(18)19-25-20(32-26-19)14-9-10-16(17(13-14)28(29)30)27-11-5-1-2-6-12-27/h3-4,7-10,13H,1-2,5-6,11-12H2
InChIKeyCYXJBWFBLCKBIC-UHFFFAOYSA-N
MW448.40 g/mol
LogP5.59
Rot. Bonds5

About 5-[4-(azepan-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

5-[4-(azepan-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (PubChem CID 25256075) has the molecular formula C21H19F3N4O4 and a molecular weight of 448.40 g/mol. Its IUPAC name is 5-[4-(azepan-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[4-(azepan-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
PubChem CID25256075
Molecular FormulaC21H19F3N4O4
Molecular Weight448.40 g/mol
Exact Mass448.14
IUPAC Name5-[4-(azepan-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1cc(-c2nc(-c3ccccc3OC(F)(F)F)no2)ccc1N1CCCCCC1
InChIInChI=1S/C21H19F3N4O4/c22-21(23,24)31-18-8-4-3-7-15(18)19-25-20(32-26-19)14-9-10-16(17(13-14)28(29)30)27-11-5-1-2-6-12-27/h3-4,7-10,13H,1-2,5-6,11-12H2
InChIKeyCYXJBWFBLCKBIC-UHFFFAOYSA-N
XLogP5.59
TPSA94.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.40
LogP ≤ 55.59
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-[4-(azepan-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[4-(azepan-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (CID 25256075) is 5-[4-(azepan-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-(azepan-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-(azepan-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is O=[N+]([O-])c1cc(-c2nc(-c3ccccc3OC(F)(F)F)no2)ccc1N1CCCCCC1.
What is the InChIKey of 5-[4-(azepan-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The InChIKey is CYXJBWFBLCKBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O4/c22-21(23,24)31-18-8-4-3-7-15(18)19-25-20(32-26-19)14-9-10-16(17(13-14)28(29)30)27-11-5-1-2-6-12-27/h3-4,7-10,13H,1-2,5-6,11-12H2.
What are the key properties of 5-[4-(azepan-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
5-[4-(azepan-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole has a molecular weight of 448.40 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(azepan-1-yl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 25256075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).