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

C23H33F6N7O4 — CID 154891518

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

1-[[1-[1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]azepane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154891518) has the molecular formula C23H33F6N7O4 and a molecular weight of 585.55 g/mol. Its IUPAC name is 1-[[1-[1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]azepane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-[[1-[1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]azepane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 154891518
• Molecular Formula: C23H33F6N7O4
• Molecular Weight: 585.55 g/mol
• Exact Mass: 585.25
• IUPAC Name: 1-[[1-[1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]azepane;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1[nH]cnc1CN1CCC(n2cc(CN3CCCCCC3)nn2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H31N7.2C2HF3O2/c1-16-19(21-15-20-16)14-25-10-6-18(7-11-25)26-13-17(22-23-26)12-24-8-4-2-3-5-9-24;2*3-2(4,5)1(6)7/h13,15,18H,2-12,14H2,1H3,(H,20,21);2*(H,6,7)
• InChIKey: XFLLFTDJRAGDAE-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 140.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.55
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[[1-[1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]azepane;bis(2,2,2-trifluoroacetic acid) (CID 154891518) is 1-[[1-[1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]azepane;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 1-[[1-[1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]azepane;bis(2,2,2-trifluoroacetic acid) is Cc1[nH]cnc1CN1CCC(n2cc(CN3CCCCCC3)nn2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is XFLLFTDJRAGDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N7.2C2HF3O2/c1-16-19(21-15-20-16)14-25-10-6-18(7-11-25)26-13-17(22-23-26)12-24-8-4-2-3-5-9-24;2*3-2(4,5)1(6)7/h13,15,18H,2-12,14H2,1H3,(H,20,21);2*(H,6,7).

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

1-[[1-[1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]azepane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 585.55 g/mol, XLogP of 3.79, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-[1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]azepane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154891518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).