3-(3-fluorophenyl)-5-[(3R)-1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperidin-3-yl]-1,2,4-oxadiazole

C22H20FN7O3 — CID 52503110

IUPAC3-(3-fluorophenyl)-5-[(3R)-1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperidin-3-yl]-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(-c2ncn(CN3CCC[C@@H](c4nc(-c5cccc(F)c5)no4)C3)n2)cc1
InChIInChI=1S/C22H20FN7O3/c23-18-5-1-3-16(11-18)21-25-22(33-27-21)17-4-2-10-28(12-17)14-29-13-24-20(26-29)15-6-8-19(9-7-15)30(31)32/h1,3,5-9,11,13,17H,2,4,10,12,14H2/t17-/m1/s1
InChIKeyICXKTDGZXGQMGA-QGZVFWFLSA-N
MW449.45 g/mol
LogP3.88
Rot. Bonds6

About 3-(3-fluorophenyl)-5-[(3R)-1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperidin-3-yl]-1,2,4-oxadiazole

3-(3-fluorophenyl)-5-[(3R)-1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperidin-3-yl]-1,2,4-oxadiazole (PubChem CID 52503110) has the molecular formula C22H20FN7O3 and a molecular weight of 449.45 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-5-[(3R)-1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperidin-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-fluorophenyl)-5-[(3R)-1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperidin-3-yl]-1,2,4-oxadiazole
PubChem CID52503110
Molecular FormulaC22H20FN7O3
Molecular Weight449.45 g/mol
Exact Mass449.16
IUPAC Name3-(3-fluorophenyl)-5-[(3R)-1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperidin-3-yl]-1,2,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(-c2ncn(CN3CCC[C@@H](c4nc(-c5cccc(F)c5)no4)C3)n2)cc1
InChIInChI=1S/C22H20FN7O3/c23-18-5-1-3-16(11-18)21-25-22(33-27-21)17-4-2-10-28(12-17)14-29-13-24-20(26-29)15-6-8-19(9-7-15)30(31)32/h1,3,5-9,11,13,17H,2,4,10,12,14H2/t17-/m1/s1
InChIKeyICXKTDGZXGQMGA-QGZVFWFLSA-N
XLogP3.88
TPSA116.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 3-(3-fluorophenyl)-5-[(3R)-1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperidin-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-fluorophenyl)-5-[(3R)-1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperidin-3-yl]-1,2,4-oxadiazole (CID 52503110) is 3-(3-fluorophenyl)-5-[(3R)-1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperidin-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-fluorophenyl)-5-[(3R)-1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperidin-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-fluorophenyl)-5-[(3R)-1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperidin-3-yl]-1,2,4-oxadiazole is O=[N+]([O-])c1ccc(-c2ncn(CN3CCC[C@@H](c4nc(-c5cccc(F)c5)no4)C3)n2)cc1.
What is the InChIKey of 3-(3-fluorophenyl)-5-[(3R)-1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperidin-3-yl]-1,2,4-oxadiazole?
The InChIKey is ICXKTDGZXGQMGA-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H20FN7O3/c23-18-5-1-3-16(11-18)21-25-22(33-27-21)17-4-2-10-28(12-17)14-29-13-24-20(26-29)15-6-8-19(9-7-15)30(31)32/h1,3,5-9,11,13,17H,2,4,10,12,14H2/t17-/m1/s1.
What are the key properties of 3-(3-fluorophenyl)-5-[(3R)-1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperidin-3-yl]-1,2,4-oxadiazole?
3-(3-fluorophenyl)-5-[(3R)-1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperidin-3-yl]-1,2,4-oxadiazole has a molecular weight of 449.45 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-5-[(3R)-1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperidin-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 52503110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).