N-[[2-[3-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]phenyl]methyl]-N-(1-benzylpiperidin-4-yl)acetamide;2,2,2-trifluoroacetic acid

C38H40F3N3O5 — CID 44534794

About N-[[2-[3-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]phenyl]methyl]-N-(1-benzylpiperidin-4-yl)acetamide;2,2,2-trifluoroacetic acid

N-[[2-[3-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]phenyl]methyl]-N-(1-benzylpiperidin-4-yl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 44534794) has the molecular formula C38H40F3N3O5 and a molecular weight of 675.75 g/mol. Its IUPAC name is N-[[2-[3-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]phenyl]methyl]-N-(1-benzylpiperidin-4-yl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[[2-[3-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]phenyl]methyl]-N-(1-benzylpiperidin-4-yl)acetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44534794
• Molecular Formula: C38H40F3N3O5
• Molecular Weight: 675.75 g/mol
• Exact Mass: 675.29
• IUPAC Name: N-[[2-[3-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]phenyl]methyl]-N-(1-benzylpiperidin-4-yl)acetamide;2,2,2-trifluoroacetic acid
• SMILES: CC(=O)N(Cc1ccccc1-c1cccc(CNCc2ccc3c(c2)OCO3)c1)C1CCN(Cc2ccccc2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C36H39N3O3.C2HF3O2/c1-27(40)39(33-16-18-38(19-17-33)24-28-8-3-2-4-9-28)25-32-11-5-6-13-34(32)31-12-7-10-29(20-31)22-37-23-30-14-15-35-36(21-30)42-26-41-35;3-2(4,5)1(6)7/h2-15,20-21,33,37H,16-19,22-26H2,1H3;(H,6,7)
• InChIKey: REWQKLHCLJUYAB-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 91.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.75
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[2-[3-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]phenyl]methyl]-N-(1-benzylpiperidin-4-yl)acetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[[2-[3-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]phenyl]methyl]-N-(1-benzylpiperidin-4-yl)acetamide;2,2,2-trifluoroacetic acid (CID 44534794) is N-[[2-[3-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]phenyl]methyl]-N-(1-benzylpiperidin-4-yl)acetamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[[2-[3-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]phenyl]methyl]-N-(1-benzylpiperidin-4-yl)acetamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[[2-[3-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]phenyl]methyl]-N-(1-benzylpiperidin-4-yl)acetamide;2,2,2-trifluoroacetic acid is CC(=O)N(Cc1ccccc1-c1cccc(CNCc2ccc3c(c2)OCO3)c1)C1CCN(Cc2ccccc2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[[2-[3-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]phenyl]methyl]-N-(1-benzylpiperidin-4-yl)acetamide;2,2,2-trifluoroacetic acid?

The InChIKey is REWQKLHCLJUYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3O3.C2HF3O2/c1-27(40)39(33-16-18-38(19-17-33)24-28-8-3-2-4-9-28)25-32-11-5-6-13-34(32)31-12-7-10-29(20-31)22-37-23-30-14-15-35-36(21-30)42-26-41-35;3-2(4,5)1(6)7/h2-15,20-21,33,37H,16-19,22-26H2,1H3;(H,6,7).

What are the key properties of N-[[2-[3-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]phenyl]methyl]-N-(1-benzylpiperidin-4-yl)acetamide;2,2,2-trifluoroacetic acid?

N-[[2-[3-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]phenyl]methyl]-N-(1-benzylpiperidin-4-yl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 675.75 g/mol, XLogP of 7.02, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[3-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]phenyl]methyl]-N-(1-benzylpiperidin-4-yl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44534794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).