4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-N,N-diethylbenzamide;bis(2,2,2-trifluoroacetic acid)

C36H42F6N4O6 — CID 10283820

About 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-N,N-diethylbenzamide;bis(2,2,2-trifluoroacetic acid)

4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-N,N-diethylbenzamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 10283820) has the molecular formula C36H42F6N4O6 and a molecular weight of 740.74 g/mol. Its IUPAC name is 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-N,N-diethylbenzamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-N,N-diethylbenzamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 10283820
• Molecular Formula: C36H42F6N4O6
• Molecular Weight: 740.74 g/mol
• Exact Mass: 740.30
• IUPAC Name: 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-N,N-diethylbenzamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCN(CC)C(=O)c1ccc(C(c2cccc3c2OC(C)(C)C3)N2CCN(Cc3ccccn3)CC2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H40N4O2.2C2HF3O2/c1-5-35(6-2)31(37)25-15-13-24(14-16-25)29(28-12-9-10-26-22-32(3,4)38-30(26)28)36-20-18-34(19-21-36)23-27-11-7-8-17-33-27;2*3-2(4,5)1(6)7/h7-17,29H,5-6,18-23H2,1-4H3;2*(H,6,7)
• InChIKey: FMCIHHDGUHXTQG-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 123.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.74
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-N,N-diethylbenzamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-N,N-diethylbenzamide;bis(2,2,2-trifluoroacetic acid) (CID 10283820) is 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-N,N-diethylbenzamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-N,N-diethylbenzamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-N,N-diethylbenzamide;bis(2,2,2-trifluoroacetic acid) is CCN(CC)C(=O)c1ccc(C(c2cccc3c2OC(C)(C)C3)N2CCN(Cc3ccccn3)CC2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-N,N-diethylbenzamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is FMCIHHDGUHXTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O2.2C2HF3O2/c1-5-35(6-2)31(37)25-15-13-24(14-16-25)29(28-12-9-10-26-22-32(3,4)38-30(26)28)36-20-18-34(19-21-36)23-27-11-7-8-17-33-27;2*3-2(4,5)1(6)7/h7-17,29H,5-6,18-23H2,1-4H3;2*(H,6,7).

What are the key properties of 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-N,N-diethylbenzamide;bis(2,2,2-trifluoroacetic acid)?

4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-N,N-diethylbenzamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 740.74 g/mol, XLogP of 6.45, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-N,N-diethylbenzamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 10283820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).