4-[[1-[1-[(2-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid)

C21H28F6N8O5 — CID 154924581

About 4-[[1-[1-[(2-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid)

4-[[1-[1-[(2-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154924581) has the molecular formula C21H28F6N8O5 and a molecular weight of 586.49 g/mol. Its IUPAC name is 4-[[1-[1-[(2-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-[[1-[1-[(2-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 154924581
• Molecular Formula: C21H28F6N8O5
• Molecular Weight: 586.49 g/mol
• Exact Mass: 586.21
• IUPAC Name: 4-[[1-[1-[(2-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ncc(CN2CCC(n3cc(CN4CCNC(=O)C4)nn3)CC2)[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H26N8O.2C2HF3O2/c1-13-19-8-14(20-13)9-23-5-2-16(3-6-23)25-11-15(21-22-25)10-24-7-4-18-17(26)12-24;2*3-2(4,5)1(6)7/h8,11,16H,2-7,9-10,12H2,1H3,(H,18,26)(H,19,20);2*(H,6,7)
• InChIKey: JQUWHWLRXLINNN-UHFFFAOYSA-N
• XLogP: 1.35
• TPSA: 169.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.49
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[1-[(2-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-[[1-[1-[(2-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid) (CID 154924581) is 4-[[1-[1-[(2-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-[[1-[1-[(2-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-[[1-[1-[(2-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid) is Cc1ncc(CN2CCC(n3cc(CN4CCNC(=O)C4)nn3)CC2)[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[[1-[1-[(2-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is JQUWHWLRXLINNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N8O.2C2HF3O2/c1-13-19-8-14(20-13)9-23-5-2-16(3-6-23)25-11-15(21-22-25)10-24-7-4-18-17(26)12-24;2*3-2(4,5)1(6)7/h8,11,16H,2-7,9-10,12H2,1H3,(H,18,26)(H,19,20);2*(H,6,7).

What are the key properties of 4-[[1-[1-[(2-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid)?

4-[[1-[1-[(2-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 586.49 g/mol, XLogP of 1.35, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[1-[(2-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154924581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).