1-benzyl-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid

C36H41F3N4O4S — CID 44536405

About 1-benzyl-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid

1-benzyl-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 44536405) has the molecular formula C36H41F3N4O4S and a molecular weight of 682.81 g/mol. Its IUPAC name is 1-benzyl-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-benzyl-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 44536405
• Molecular Formula: C36H41F3N4O4S
• Molecular Weight: 682.81 g/mol
• Exact Mass: 682.28
• IUPAC Name: 1-benzyl-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
• SMILES: CS(=O)(=O)c1ccc(CCNCc2ccc(-c3ccc(CNC4CCN(Cc5ccccc5)CC4)cc3)nc2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C34H40N4O2S.C2HF3O2/c1-41(39,40)33-14-9-27(10-15-33)17-20-35-23-30-11-16-34(37-25-30)31-12-7-28(8-13-31)24-36-32-18-21-38(22-19-32)26-29-5-3-2-4-6-29;3-2(4,5)1(6)7/h2-16,25,32,35-36H,17-24,26H2,1H3;(H,6,7)
• InChIKey: YOMXXOIYUVUQIF-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 111.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.81
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-benzyl-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid (CID 44536405) is 1-benzyl-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-benzyl-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-benzyl-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid is CS(=O)(=O)c1ccc(CCNCc2ccc(-c3ccc(CNC4CCN(Cc5ccccc5)CC4)cc3)nc2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-benzyl-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?

The InChIKey is YOMXXOIYUVUQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O2S.C2HF3O2/c1-41(39,40)33-14-9-27(10-15-33)17-20-35-23-30-11-16-34(37-25-30)31-12-7-28(8-13-31)24-36-32-18-21-38(22-19-32)26-29-5-3-2-4-6-29;3-2(4,5)1(6)7/h2-16,25,32,35-36H,17-24,26H2,1H3;(H,6,7).

What are the key properties of 1-benzyl-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?

1-benzyl-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 682.81 g/mol, XLogP of 5.87, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).