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

C19H26F6N6O5 — CID 154888661

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

2-[1-[[1-[(2-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]ethanol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154888661) has the molecular formula C19H26F6N6O5 and a molecular weight of 532.44 g/mol. Its IUPAC name is 2-[1-[[1-[(2-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]ethanol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[1-[[1-[(2-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 154888661
• Molecular Formula: C19H26F6N6O5
• Molecular Weight: 532.44 g/mol
• Exact Mass: 532.19
• IUPAC Name: 2-[1-[[1-[(2-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ncc(CN2CCCC(Cn3cc(CCO)nn3)C2)[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H24N6O.2C2HF3O2/c1-12-16-7-15(17-12)10-20-5-2-3-13(8-20)9-21-11-14(4-6-22)18-19-21;2*3-2(4,5)1(6)7/h7,11,13,22H,2-6,8-10H2,1H3,(H,16,17);2*(H,6,7)
• InChIKey: OAQVZILVLCOZBK-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 157.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.44
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[1-[[1-[(2-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]ethanol;bis(2,2,2-trifluoroacetic acid) (CID 154888661) is 2-[1-[[1-[(2-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]ethanol;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 2-[1-[[1-[(2-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]ethanol;bis(2,2,2-trifluoroacetic acid) is Cc1ncc(CN2CCCC(Cn3cc(CCO)nn3)C2)[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is OAQVZILVLCOZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N6O.2C2HF3O2/c1-12-16-7-15(17-12)10-20-5-2-3-13(8-20)9-21-11-14(4-6-22)18-19-21;2*3-2(4,5)1(6)7/h7,11,13,22H,2-6,8-10H2,1H3,(H,16,17);2*(H,6,7).

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

2-[1-[[1-[(2-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]ethanol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 532.44 g/mol, XLogP of 2.02, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[1-[(2-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl]methyl]triazol-4-yl]ethanol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154888661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).