5-[4-(3,3-difluoropiperidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole

C20H18F2N4O4 — CID 25255976

IUPAC5-[4-(3,3-difluoropiperidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccccc1-c1noc(-c2ccc(N3CCCC(F)(F)C3)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C20H18F2N4O4/c1-29-17-6-3-2-5-14(17)18-23-19(30-24-18)13-7-8-15(16(11-13)26(27)28)25-10-4-9-20(21,22)12-25/h2-3,5-8,11H,4,9-10,12H2,1H3
InChIKeyAURSAESIORZOSI-UHFFFAOYSA-N
MW416.38 g/mol
LogP4.56
Rot. Bonds5

About 5-[4-(3,3-difluoropiperidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole

5-[4-(3,3-difluoropiperidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole (PubChem CID 25255976) has the molecular formula C20H18F2N4O4 and a molecular weight of 416.38 g/mol. Its IUPAC name is 5-[4-(3,3-difluoropiperidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[4-(3,3-difluoropiperidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
PubChem CID25255976
Molecular FormulaC20H18F2N4O4
Molecular Weight416.38 g/mol
Exact Mass416.13
IUPAC Name5-[4-(3,3-difluoropiperidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccccc1-c1noc(-c2ccc(N3CCCC(F)(F)C3)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C20H18F2N4O4/c1-29-17-6-3-2-5-14(17)18-23-19(30-24-18)13-7-8-15(16(11-13)26(27)28)25-10-4-9-20(21,22)12-25/h2-3,5-8,11H,4,9-10,12H2,1H3
InChIKeyAURSAESIORZOSI-UHFFFAOYSA-N
XLogP4.56
TPSA94.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 54.56
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-(3,3-difluoropiperidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[4-(3,3-difluoropiperidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole (CID 25255976) is 5-[4-(3,3-difluoropiperidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-(3,3-difluoropiperidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-(3,3-difluoropiperidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole is COc1ccccc1-c1noc(-c2ccc(N3CCCC(F)(F)C3)c([N+](=O)[O-])c2)n1.
What is the InChIKey of 5-[4-(3,3-difluoropiperidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is AURSAESIORZOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O4/c1-29-17-6-3-2-5-14(17)18-23-19(30-24-18)13-7-8-15(16(11-13)26(27)28)25-10-4-9-20(21,22)12-25/h2-3,5-8,11H,4,9-10,12H2,1H3.
What are the key properties of 5-[4-(3,3-difluoropiperidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole?
5-[4-(3,3-difluoropiperidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 416.38 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,3-difluoropiperidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 25255976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).