2-[(2-fluorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole

C25H22FN5O3 — CID 46339167

IUPAC2-[(2-fluorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(N2CCN(C(c3nnc(-c4ccccc4)o3)c3ccccc3F)CC2)cc1
InChIInChI=1S/C25H22FN5O3/c26-22-9-5-4-8-21(22)23(25-28-27-24(34-25)18-6-2-1-3-7-18)30-16-14-29(15-17-30)19-10-12-20(13-11-19)31(32)33/h1-13,23H,14-17H2
InChIKeyKPIPSJJYOXBQCQ-UHFFFAOYSA-N
MW459.48 g/mol
LogP4.70
Rot. Bonds6

About 2-[(2-fluorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole

2-[(2-fluorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 46339167) has the molecular formula C25H22FN5O3 and a molecular weight of 459.48 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(2-fluorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID46339167
Molecular FormulaC25H22FN5O3
Molecular Weight459.48 g/mol
Exact Mass459.17
IUPAC Name2-[(2-fluorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(N2CCN(C(c3nnc(-c4ccccc4)o3)c3ccccc3F)CC2)cc1
InChIInChI=1S/C25H22FN5O3/c26-22-9-5-4-8-21(22)23(25-28-27-24(34-25)18-6-2-1-3-7-18)30-16-14-29(15-17-30)19-10-12-20(13-11-19)31(32)33/h1-13,23H,14-17H2
InChIKeyKPIPSJJYOXBQCQ-UHFFFAOYSA-N
XLogP4.70
TPSA88.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2-fluorophenyl)-(4-phenylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole
CID 46249026
2-[(R)-[4-(3-chlorophenyl)piperazin-1-yl]-(2-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole
CID 92707823
2-[(S)-[4-(3-chlorophenyl)piperazin-1-yl]-(2-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole
CID 92707824
2-[(S)-(2-fluorophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole
CID 92893066
2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole
CID 20944444
2-[(S)-(4-bromophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 92719971
2-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 8006137
1-(2-fluorophenyl)-4-(4-nitrophenyl)piperazine
CID 3124723
1-[4-(4-nitrophenyl)piperazin-1-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)oxy]ethanone
CID 55601779
2-(4-chlorophenyl)-5-[(R)-[4-(2-fluorophenyl)piperazin-1-yl]-phenylmethyl]-1,3,4-oxadiazole
CID 92724535
2-[(1S)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 40939270
2-(2-fluorophenyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 781493

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(2-fluorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole (CID 46339167) is 2-[(2-fluorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(2-fluorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(2-fluorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole is O=[N+]([O-])c1ccc(N2CCN(C(c3nnc(-c4ccccc4)o3)c3ccccc3F)CC2)cc1.
What is the InChIKey of 2-[(2-fluorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is KPIPSJJYOXBQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O3/c26-22-9-5-4-8-21(22)23(25-28-27-24(34-25)18-6-2-1-3-7-18)30-16-14-29(15-17-30)19-10-12-20(13-11-19)31(32)33/h1-13,23H,14-17H2.
What are the key properties of 2-[(2-fluorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole?
2-[(2-fluorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 459.48 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 46339167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).