1-[[1-[[1-(3,6-dimethylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid)

C24H34F6N8O4 — CID 154887289

About 1-[[1-[[1-(3,6-dimethylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid)

1-[[1-[[1-(3,6-dimethylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154887289) has the molecular formula C24H34F6N8O4 and a molecular weight of 612.58 g/mol. Its IUPAC name is 1-[[1-[[1-(3,6-dimethylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-[[1-[[1-(3,6-dimethylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 154887289
• Molecular Formula: C24H34F6N8O4
• Molecular Weight: 612.58 g/mol
• Exact Mass: 612.26
• IUPAC Name: 1-[[1-[[1-(3,6-dimethylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1cnc(C)c(N2CCC(Cn3cc(CN4CCC(N)CC4)nn3)CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H32N8.2C2HF3O2/c1-15-11-22-16(2)20(23-15)27-9-3-17(4-10-27)12-28-14-19(24-25-28)13-26-7-5-18(21)6-8-26;2*3-2(4,5)1(6)7/h11,14,17-18H,3-10,12-13,21H2,1-2H3;2*(H,6,7)
• InChIKey: XWTJMNGABVQRFU-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 163.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.58
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[[1-(3,6-dimethylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-[[1-[[1-(3,6-dimethylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid) (CID 154887289) is 1-[[1-[[1-(3,6-dimethylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-[[1-[[1-(3,6-dimethylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-[[1-[[1-(3,6-dimethylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid) is Cc1cnc(C)c(N2CCC(Cn3cc(CN4CCC(N)CC4)nn3)CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[[1-[[1-(3,6-dimethylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is XWTJMNGABVQRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N8.2C2HF3O2/c1-15-11-22-16(2)20(23-15)27-9-3-17(4-10-27)12-28-14-19(24-25-28)13-26-7-5-18(21)6-8-26;2*3-2(4,5)1(6)7/h11,14,17-18H,3-10,12-13,21H2,1-2H3;2*(H,6,7).

What are the key properties of 1-[[1-[[1-(3,6-dimethylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid)?

1-[[1-[[1-(3,6-dimethylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 612.58 g/mol, XLogP of 2.79, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-[[1-(3,6-dimethylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154887289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).