1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-2-(2-propan-2-ylimidazol-1-yl)propan-1-one;bis(2,2,2-trifluoroacetic acid)

C24H33F6N5O5 — CID 154885173

About 1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-2-(2-propan-2-ylimidazol-1-yl)propan-1-one;bis(2,2,2-trifluoroacetic acid)

1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-2-(2-propan-2-ylimidazol-1-yl)propan-1-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154885173) has the molecular formula C24H33F6N5O5 and a molecular weight of 585.55 g/mol. Its IUPAC name is 1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-2-(2-propan-2-ylimidazol-1-yl)propan-1-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-2-(2-propan-2-ylimidazol-1-yl)propan-1-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 154885173
• Molecular Formula: C24H33F6N5O5
• Molecular Weight: 585.55 g/mol
• Exact Mass: 585.24
• IUPAC Name: 1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-2-(2-propan-2-ylimidazol-1-yl)propan-1-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1nccn1CCC1CCN(C(=O)C(C)n2ccnc2C(C)C)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H31N5O.2C2HF3O2/c1-15(2)19-22-9-14-25(19)16(3)20(26)24-11-6-18(7-12-24)5-10-23-13-8-21-17(23)4;2*3-2(4,5)1(6)7/h8-9,13-16,18H,5-7,10-12H2,1-4H3;2*(H,6,7)
• InChIKey: LETDUWSTJJNZQY-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 130.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.55
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-2-(2-propan-2-ylimidazol-1-yl)propan-1-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-2-(2-propan-2-ylimidazol-1-yl)propan-1-one;bis(2,2,2-trifluoroacetic acid) (CID 154885173) is 1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-2-(2-propan-2-ylimidazol-1-yl)propan-1-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-2-(2-propan-2-ylimidazol-1-yl)propan-1-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-2-(2-propan-2-ylimidazol-1-yl)propan-1-one;bis(2,2,2-trifluoroacetic acid) is Cc1nccn1CCC1CCN(C(=O)C(C)n2ccnc2C(C)C)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-2-(2-propan-2-ylimidazol-1-yl)propan-1-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is LETDUWSTJJNZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O.2C2HF3O2/c1-15(2)19-22-9-14-25(19)16(3)20(26)24-11-6-18(7-12-24)5-10-23-13-8-21-17(23)4;2*3-2(4,5)1(6)7/h8-9,13-16,18H,5-7,10-12H2,1-4H3;2*(H,6,7).

What are the key properties of 1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-2-(2-propan-2-ylimidazol-1-yl)propan-1-one;bis(2,2,2-trifluoroacetic acid)?

1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-2-(2-propan-2-ylimidazol-1-yl)propan-1-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 585.55 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-2-(2-propan-2-ylimidazol-1-yl)propan-1-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154885173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).