N-[2-(1-aminoisoquinolin-7-yl)oxyethyl]-N-ethyl-4-piperidin-4-yloxybenzamide;bis(2,2,2-trifluoroacetic acid)

C29H32F6N4O7 — CID 22631348

About N-[2-(1-aminoisoquinolin-7-yl)oxyethyl]-N-ethyl-4-piperidin-4-yloxybenzamide;bis(2,2,2-trifluoroacetic acid)

N-[2-(1-aminoisoquinolin-7-yl)oxyethyl]-N-ethyl-4-piperidin-4-yloxybenzamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 22631348) has the molecular formula C29H32F6N4O7 and a molecular weight of 662.58 g/mol. Its IUPAC name is N-[2-(1-aminoisoquinolin-7-yl)oxyethyl]-N-ethyl-4-piperidin-4-yloxybenzamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[2-(1-aminoisoquinolin-7-yl)oxyethyl]-N-ethyl-4-piperidin-4-yloxybenzamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 22631348
• Molecular Formula: C29H32F6N4O7
• Molecular Weight: 662.58 g/mol
• Exact Mass: 662.22
• IUPAC Name: N-[2-(1-aminoisoquinolin-7-yl)oxyethyl]-N-ethyl-4-piperidin-4-yloxybenzamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCN(CCOc1ccc2ccnc(N)c2c1)C(=O)c1ccc(OC2CCNCC2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H30N4O3.2C2HF3O2/c1-2-29(15-16-31-22-8-3-18-9-14-28-24(26)23(18)17-22)25(30)19-4-6-20(7-5-19)32-21-10-12-27-13-11-21;2*3-2(4,5)1(6)7/h3-9,14,17,21,27H,2,10-13,15-16H2,1H3,(H2,26,28);2*(H,6,7)
• InChIKey: HHDLRLMOANQRRG-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 164.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.58
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-aminoisoquinolin-7-yl)oxyethyl]-N-ethyl-4-piperidin-4-yloxybenzamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[2-(1-aminoisoquinolin-7-yl)oxyethyl]-N-ethyl-4-piperidin-4-yloxybenzamide;bis(2,2,2-trifluoroacetic acid) (CID 22631348) is N-[2-(1-aminoisoquinolin-7-yl)oxyethyl]-N-ethyl-4-piperidin-4-yloxybenzamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[2-(1-aminoisoquinolin-7-yl)oxyethyl]-N-ethyl-4-piperidin-4-yloxybenzamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[2-(1-aminoisoquinolin-7-yl)oxyethyl]-N-ethyl-4-piperidin-4-yloxybenzamide;bis(2,2,2-trifluoroacetic acid) is CCN(CCOc1ccc2ccnc(N)c2c1)C(=O)c1ccc(OC2CCNCC2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-(1-aminoisoquinolin-7-yl)oxyethyl]-N-ethyl-4-piperidin-4-yloxybenzamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is HHDLRLMOANQRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3.2C2HF3O2/c1-2-29(15-16-31-22-8-3-18-9-14-28-24(26)23(18)17-22)25(30)19-4-6-20(7-5-19)32-21-10-12-27-13-11-21;2*3-2(4,5)1(6)7/h3-9,14,17,21,27H,2,10-13,15-16H2,1H3,(H2,26,28);2*(H,6,7).

What are the key properties of N-[2-(1-aminoisoquinolin-7-yl)oxyethyl]-N-ethyl-4-piperidin-4-yloxybenzamide;bis(2,2,2-trifluoroacetic acid)?

N-[2-(1-aminoisoquinolin-7-yl)oxyethyl]-N-ethyl-4-piperidin-4-yloxybenzamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 662.58 g/mol, XLogP of 4.76, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1-aminoisoquinolin-7-yl)oxyethyl]-N-ethyl-4-piperidin-4-yloxybenzamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 22631348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).