3-(1-methyl-1H-benzimidazol-1-ium-2-yl)-5-piperazin-4-ium-1-yl-1,2,4-oxadiazole;bis(2,2,2-trifluoroacetate)

C18H18F6N6O5 — CID 87299141

IUPAC3-(1-methyl-1H-benzimidazol-1-ium-2-yl)-5-piperazin-4-ium-1-yl-1,2,4-oxadiazole;bis(2,2,2-trifluoroacetate)
SMILESC[NH+]1C(c2noc(N3CC[NH2+]CC3)n2)=Nc2ccccc21.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C14H16N6O.2C2HF3O2/c1-19-11-5-3-2-4-10(11)16-13(19)12-17-14(21-18-12)20-8-6-15-7-9-20;2*3-2(4,5)1(6)7/h2-5,15H,6-9H2,1H3;2*(H,6,7)
InChIKeyOHVJZAVIWNFNTM-UHFFFAOYSA-N
MW512.37 g/mol
LogP-2.71
Rot. Bonds2

About 3-(1-methyl-1H-benzimidazol-1-ium-2-yl)-5-piperazin-4-ium-1-yl-1,2,4-oxadiazole;bis(2,2,2-trifluoroacetate)

3-(1-methyl-1H-benzimidazol-1-ium-2-yl)-5-piperazin-4-ium-1-yl-1,2,4-oxadiazole;bis(2,2,2-trifluoroacetate) (PubChem CID 87299141) has the molecular formula C18H18F6N6O5 and a molecular weight of 512.37 g/mol. Its IUPAC name is 3-(1-methyl-1H-benzimidazol-1-ium-2-yl)-5-piperazin-4-ium-1-yl-1,2,4-oxadiazole;bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Name3-(1-methyl-1H-benzimidazol-1-ium-2-yl)-5-piperazin-4-ium-1-yl-1,2,4-oxadiazole;bis(2,2,2-trifluoroacetate)
PubChem CID87299141
Molecular FormulaC18H18F6N6O5
Molecular Weight512.37 g/mol
Exact Mass512.12
IUPAC Name3-(1-methyl-1H-benzimidazol-1-ium-2-yl)-5-piperazin-4-ium-1-yl-1,2,4-oxadiazole;bis(2,2,2-trifluoroacetate)
SMILESC[NH+]1C(c2noc(N3CC[NH2+]CC3)n2)=Nc2ccccc21.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIInChI=1S/C14H16N6O.2C2HF3O2/c1-19-11-5-3-2-4-10(11)16-13(19)12-17-14(21-18-12)20-8-6-15-7-9-20;2*3-2(4,5)1(6)7/h2-5,15H,6-9H2,1H3;2*(H,6,7)
InChIKeyOHVJZAVIWNFNTM-UHFFFAOYSA-N
XLogP-2.71
TPSA155.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.37
LogP ≤ 5-2.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-1H-benzimidazol-1-ium-2-yl)-5-piperazin-4-ium-1-yl-1,2,4-oxadiazole;bis(2,2,2-trifluoroacetate)?
The IUPAC name of 3-(1-methyl-1H-benzimidazol-1-ium-2-yl)-5-piperazin-4-ium-1-yl-1,2,4-oxadiazole;bis(2,2,2-trifluoroacetate) (CID 87299141) is 3-(1-methyl-1H-benzimidazol-1-ium-2-yl)-5-piperazin-4-ium-1-yl-1,2,4-oxadiazole;bis(2,2,2-trifluoroacetate).
What is the SMILES notation for 3-(1-methyl-1H-benzimidazol-1-ium-2-yl)-5-piperazin-4-ium-1-yl-1,2,4-oxadiazole;bis(2,2,2-trifluoroacetate)?
The canonical SMILES for 3-(1-methyl-1H-benzimidazol-1-ium-2-yl)-5-piperazin-4-ium-1-yl-1,2,4-oxadiazole;bis(2,2,2-trifluoroacetate) is C[NH+]1C(c2noc(N3CC[NH2+]CC3)n2)=Nc2ccccc21.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-(1-methyl-1H-benzimidazol-1-ium-2-yl)-5-piperazin-4-ium-1-yl-1,2,4-oxadiazole;bis(2,2,2-trifluoroacetate)?
The InChIKey is OHVJZAVIWNFNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O.2C2HF3O2/c1-19-11-5-3-2-4-10(11)16-13(19)12-17-14(21-18-12)20-8-6-15-7-9-20;2*3-2(4,5)1(6)7/h2-5,15H,6-9H2,1H3;2*(H,6,7).
What are the key properties of 3-(1-methyl-1H-benzimidazol-1-ium-2-yl)-5-piperazin-4-ium-1-yl-1,2,4-oxadiazole;bis(2,2,2-trifluoroacetate)?
3-(1-methyl-1H-benzimidazol-1-ium-2-yl)-5-piperazin-4-ium-1-yl-1,2,4-oxadiazole;bis(2,2,2-trifluoroacetate) has a molecular weight of 512.37 g/mol, XLogP of -2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-1H-benzimidazol-1-ium-2-yl)-5-piperazin-4-ium-1-yl-1,2,4-oxadiazole;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 87299141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).