3-(4-methylphenyl)-5-[3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-1,2,4-oxadiazole

C23H24F3N5O3 — CID 31983213

IUPAC3-(4-methylphenyl)-5-[3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(CCCN3CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC3)n2)cc1
InChIInChI=1S/C23H24F3N5O3/c1-16-4-6-17(7-5-16)22-27-21(34-28-22)3-2-10-29-11-13-30(14-12-29)19-9-8-18(23(24,25)26)15-20(19)31(32)33/h4-9,15H,2-3,10-14H2,1H3
InChIKeyNVIXFBMAAGCDAG-UHFFFAOYSA-N
MW475.47 g/mol
LogP4.73
Rot. Bonds7

About 3-(4-methylphenyl)-5-[3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-1,2,4-oxadiazole

3-(4-methylphenyl)-5-[3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-1,2,4-oxadiazole (PubChem CID 31983213) has the molecular formula C23H24F3N5O3 and a molecular weight of 475.47 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-[3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-[3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-1,2,4-oxadiazole
PubChem CID31983213
Molecular FormulaC23H24F3N5O3
Molecular Weight475.47 g/mol
Exact Mass475.18
IUPAC Name3-(4-methylphenyl)-5-[3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-1,2,4-oxadiazole
SMILESCc1ccc(-c2noc(CCCN3CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC3)n2)cc1
InChIInChI=1S/C23H24F3N5O3/c1-16-4-6-17(7-5-16)22-27-21(34-28-22)3-2-10-29-11-13-30(14-12-29)19-9-8-18(23(24,25)26)15-20(19)31(32)33/h4-9,15H,2-3,10-14H2,1H3
InChIKeyNVIXFBMAAGCDAG-UHFFFAOYSA-N
XLogP4.73
TPSA88.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 54.73
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 3-(4-methylphenyl)-5-[3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-methylphenyl)-5-[3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-1,2,4-oxadiazole (CID 31983213) is 3-(4-methylphenyl)-5-[3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-methylphenyl)-5-[3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-methylphenyl)-5-[3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-1,2,4-oxadiazole is Cc1ccc(-c2noc(CCCN3CCN(c4ccc(C(F)(F)F)cc4[N+](=O)[O-])CC3)n2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-5-[3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-1,2,4-oxadiazole?
The InChIKey is NVIXFBMAAGCDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O3/c1-16-4-6-17(7-5-16)22-27-21(34-28-22)3-2-10-29-11-13-30(14-12-29)19-9-8-18(23(24,25)26)15-20(19)31(32)33/h4-9,15H,2-3,10-14H2,1H3.
What are the key properties of 3-(4-methylphenyl)-5-[3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-1,2,4-oxadiazole?
3-(4-methylphenyl)-5-[3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-1,2,4-oxadiazole has a molecular weight of 475.47 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5-[3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-1,2,4-oxadiazole is sourced from PubChem (CID 31983213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).