[1-[[1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanol;bis(2,2,2-trifluoroacetic acid)

C18H24F6N6O5 — CID 154885443

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

[1-[[1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154885443) has the molecular formula C18H24F6N6O5 and a molecular weight of 518.42 g/mol. Its IUPAC name is [1-[[1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [1-[[1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanol;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 154885443
• Molecular Formula: C18H24F6N6O5
• Molecular Weight: 518.42 g/mol
• Exact Mass: 518.17
• IUPAC Name: [1-[[1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanol;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1cnc(CN2CCCC(Cn3cc(CO)nn3)C2)[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C14H22N6O.2C2HF3O2/c1-11-5-15-14(16-11)9-19-4-2-3-12(6-19)7-20-8-13(10-21)17-18-20;2*3-2(4,5)1(6)7/h5,8,12,21H,2-4,6-7,9-10H2,1H3,(H,15,16);2*(H,6,7)
• InChIKey: JDCGNYAZYSDYLY-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 157.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.42
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [1-[[1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanol;bis(2,2,2-trifluoroacetic acid) (CID 154885443) is [1-[[1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanol;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for [1-[[1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanol;bis(2,2,2-trifluoroacetic acid) is Cc1cnc(CN2CCCC(Cn3cc(CO)nn3)C2)[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is JDCGNYAZYSDYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6O.2C2HF3O2/c1-11-5-15-14(16-11)9-19-4-2-3-12(6-19)7-20-8-13(10-21)17-18-20;2*3-2(4,5)1(6)7/h5,8,12,21H,2-4,6-7,9-10H2,1H3,(H,15,16);2*(H,6,7).

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

[1-[[1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 518.42 g/mol, XLogP of 1.98, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[1-[(5-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]methanol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154885443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).