[1-[[1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)

C21H31F6N7O4 — CID 154889604

About [1-[[1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)

[1-[[1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154889604) has the molecular formula C21H31F6N7O4 and a molecular weight of 559.51 g/mol. Its IUPAC name is [1-[[1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [1-[[1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 154889604
• Molecular Formula: C21H31F6N7O4
• Molecular Weight: 559.51 g/mol
• Exact Mass: 559.23
• IUPAC Name: [1-[[1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCCn1ncc(CN2CCCC(Cn3cc(CN)nn3)C2)c1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H29N7.2C2HF3O2/c1-3-6-24-14(2)16(9-19-24)12-22-7-4-5-15(10-22)11-23-13-17(8-18)20-21-23;2*3-2(4,5)1(6)7/h9,13,15H,3-8,10-12,18H2,1-2H3;2*(H,6,7)
• InChIKey: NLURLNAJTYTIJA-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 152.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.51
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [1-[[1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of [1-[[1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid) (CID 154889604) is [1-[[1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for [1-[[1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for [1-[[1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid) is CCCn1ncc(CN2CCCC(Cn3cc(CN)nn3)C2)c1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of [1-[[1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is NLURLNAJTYTIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N7.2C2HF3O2/c1-3-6-24-14(2)16(9-19-24)12-22-7-4-5-15(10-22)11-23-13-17(8-18)20-21-23;2*3-2(4,5)1(6)7/h9,13,15H,3-8,10-12,18H2,1-2H3;2*(H,6,7).

What are the key properties of [1-[[1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?

[1-[[1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 559.51 g/mol, XLogP of 2.83, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154889604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).