6-(3,5-dimethylpiperazin-1-yl)pyridine-3-carbonitrile;6-[3,5-dimethyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid

C44H40F6N12O5 — CID 158254384

About 6-(3,5-dimethylpiperazin-1-yl)pyridine-3-carbonitrile;6-[3,5-dimethyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid

6-(3,5-dimethylpiperazin-1-yl)pyridine-3-carbonitrile;6-[3,5-dimethyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 158254384) has the molecular formula C44H40F6N12O5 and a molecular weight of 930.87 g/mol. Its IUPAC name is 6-(3,5-dimethylpiperazin-1-yl)pyridine-3-carbonitrile;6-[3,5-dimethyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 6-(3,5-dimethylpiperazin-1-yl)pyridine-3-carbonitrile;6-[3,5-dimethyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid
• PubChem CID: 158254384
• Molecular Formula: C44H40F6N12O5
• Molecular Weight: 930.87 g/mol
• Exact Mass: 930.31
• IUPAC Name: 6-(3,5-dimethylpiperazin-1-yl)pyridine-3-carbonitrile;6-[3,5-dimethyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid
• SMILES: CC1CN(c2ccc(C#N)cn2)CC(C)N1.CC1CN(c2ccc(C#N)cn2)CC(C)N1C(=O)c1cccc(-c2noc(C(F)(F)F)n2)c1.O=C(O)c1cccc(-c2noc(C(F)(F)F)n2)c1
• InChI: InChI=1S/C22H19F3N6O2.C12H16N4.C10H5F3N2O3/c1-13-11-30(18-7-6-15(9-26)10-27-18)12-14(2)31(13)20(32)17-5-3-4-16(8-17)19-28-21(33-29-19)22(23,24)25;1-9-7-16(8-10(2)15-9)12-4-3-11(5-13)6-14-12;11-10(12,13)9-14-7(15-18-9)5-2-1-3-6(4-5)8(16)17/h3-8,10,13-14H,11-12H2,1-2H3;3-4,6,9-10,15H,7-8H2,1-2H3;1-4H,(H,16,17)
• InChIKey: GHCFMRVLQWXWFA-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 227.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.87
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethylpiperazin-1-yl)pyridine-3-carbonitrile;6-[3,5-dimethyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid?

The IUPAC name of 6-(3,5-dimethylpiperazin-1-yl)pyridine-3-carbonitrile;6-[3,5-dimethyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid (CID 158254384) is 6-(3,5-dimethylpiperazin-1-yl)pyridine-3-carbonitrile;6-[3,5-dimethyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid.

What is the SMILES notation for 6-(3,5-dimethylpiperazin-1-yl)pyridine-3-carbonitrile;6-[3,5-dimethyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid?

The canonical SMILES for 6-(3,5-dimethylpiperazin-1-yl)pyridine-3-carbonitrile;6-[3,5-dimethyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid is CC1CN(c2ccc(C#N)cn2)CC(C)N1.CC1CN(c2ccc(C#N)cn2)CC(C)N1C(=O)c1cccc(-c2noc(C(F)(F)F)n2)c1.O=C(O)c1cccc(-c2noc(C(F)(F)F)n2)c1.

What is the InChIKey of 6-(3,5-dimethylpiperazin-1-yl)pyridine-3-carbonitrile;6-[3,5-dimethyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid?

The InChIKey is GHCFMRVLQWXWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6O2.C12H16N4.C10H5F3N2O3/c1-13-11-30(18-7-6-15(9-26)10-27-18)12-14(2)31(13)20(32)17-5-3-4-16(8-17)19-28-21(33-29-19)22(23,24)25;1-9-7-16(8-10(2)15-9)12-4-3-11(5-13)6-14-12;11-10(12,13)9-14-7(15-18-9)5-2-1-3-6(4-5)8(16)17/h3-8,10,13-14H,11-12H2,1-2H3;3-4,6,9-10,15H,7-8H2,1-2H3;1-4H,(H,16,17).

What are the key properties of 6-(3,5-dimethylpiperazin-1-yl)pyridine-3-carbonitrile;6-[3,5-dimethyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid?

6-(3,5-dimethylpiperazin-1-yl)pyridine-3-carbonitrile;6-[3,5-dimethyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid has a molecular weight of 930.87 g/mol, XLogP of 7.35, 6 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3,5-dimethylpiperazin-1-yl)pyridine-3-carbonitrile;6-[3,5-dimethyl-4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]pyridine-3-carbonitrile;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid is sourced from PubChem (CID 158254384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).