N-(1-benzylpiperidin-4-yl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid

C42H49F3N4O5S — CID 44536237

About N-(1-benzylpiperidin-4-yl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid

N-(1-benzylpiperidin-4-yl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44536237) has the molecular formula C42H49F3N4O5S and a molecular weight of 778.94 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-(1-benzylpiperidin-4-yl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44536237
• Molecular Formula: C42H49F3N4O5S
• Molecular Weight: 778.94 g/mol
• Exact Mass: 778.34
• IUPAC Name: N-(1-benzylpiperidin-4-yl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid
• SMILES: CS(=O)(=O)c1ccc(CCNCc2ccc(-c3ccc(CN(C(=O)C4CCCC4)C4CCN(Cc5ccccc5)CC4)cc3)nc2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C40H48N4O3S.C2HF3O2/c1-48(46,47)38-18-13-31(14-19-38)21-24-41-27-34-15-20-39(42-28-34)35-16-11-33(12-17-35)30-44(40(45)36-9-5-6-10-36)37-22-25-43(26-23-37)29-32-7-3-2-4-8-32;3-2(4,5)1(6)7/h2-4,7-8,11-20,28,36-37,41H,5-6,9-10,21-27,29-30H2,1H3;(H,6,7)
• InChIKey: REWGIFMLWIVEOO-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 119.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.94
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	2
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 N-(1-benzylpiperidin-4-yl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-(1-benzylpiperidin-4-yl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid (CID 44536237) is N-(1-benzylpiperidin-4-yl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N-(1-benzylpiperidin-4-yl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid is CS(=O)(=O)c1ccc(CCNCc2ccc(-c3ccc(CN(C(=O)C4CCCC4)C4CCN(Cc5ccccc5)CC4)cc3)nc2)cc1.O=C(O)C(F)(F)F.

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

The InChIKey is REWGIFMLWIVEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N4O3S.C2HF3O2/c1-48(46,47)38-18-13-31(14-19-38)21-24-41-27-34-15-20-39(42-28-34)35-16-11-33(12-17-35)30-44(40(45)36-9-5-6-10-36)37-22-25-43(26-23-37)29-32-7-3-2-4-8-32;3-2(4,5)1(6)7/h2-4,7-8,11-20,28,36-37,41H,5-6,9-10,21-27,29-30H2,1H3;(H,6,7).

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

N-(1-benzylpiperidin-4-yl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 778.94 g/mol, XLogP of 7.30, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-benzylpiperidin-4-yl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).