N-(1-benzylpiperidin-4-yl)-3-cyano-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid

C44H44F3N5O5S — CID 44536251

About N-(1-benzylpiperidin-4-yl)-3-cyano-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid

N-(1-benzylpiperidin-4-yl)-3-cyano-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44536251) has the molecular formula C44H44F3N5O5S and a molecular weight of 811.93 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-3-cyano-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-(1-benzylpiperidin-4-yl)-3-cyano-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44536251
• Molecular Formula: C44H44F3N5O5S
• Molecular Weight: 811.93 g/mol
• Exact Mass: 811.30
• IUPAC Name: N-(1-benzylpiperidin-4-yl)-3-cyano-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid
• SMILES: CS(=O)(=O)c1ccc(CCNCc2ccc(-c3ccc(CN(C(=O)c4cccc(C#N)c4)C4CCN(Cc5ccccc5)CC4)cc3)nc2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C42H43N5O3S.C2HF3O2/c1-51(49,50)40-17-12-32(13-18-40)20-23-44-28-36-14-19-41(45-29-36)37-15-10-34(11-16-37)31-47(42(48)38-9-5-8-35(26-38)27-43)39-21-24-46(25-22-39)30-33-6-3-2-4-7-33;3-2(4,5)1(6)7/h2-19,26,29,39,44H,20-25,28,30-31H2,1H3;(H,6,7)
• InChIKey: ZTTXDIHIEMDVLG-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 143.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.93
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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)-3-cyano-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-(1-benzylpiperidin-4-yl)-3-cyano-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid (CID 44536251) is N-(1-benzylpiperidin-4-yl)-3-cyano-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-3-cyano-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-(1-benzylpiperidin-4-yl)-3-cyano-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid is CS(=O)(=O)c1ccc(CCNCc2ccc(-c3ccc(CN(C(=O)c4cccc(C#N)c4)C4CCN(Cc5ccccc5)CC4)cc3)nc2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of N-(1-benzylpiperidin-4-yl)-3-cyano-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is ZTTXDIHIEMDVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43N5O3S.C2HF3O2/c1-51(49,50)40-17-12-32(13-18-40)20-23-44-28-36-14-19-41(45-29-36)37-15-10-34(11-16-37)31-47(42(48)38-9-5-8-35(26-38)27-43)39-21-24-46(25-22-39)30-33-6-3-2-4-7-33;3-2(4,5)1(6)7/h2-19,26,29,39,44H,20-25,28,30-31H2,1H3;(H,6,7).

What are the key properties of N-(1-benzylpiperidin-4-yl)-3-cyano-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid?

N-(1-benzylpiperidin-4-yl)-3-cyano-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 811.93 g/mol, XLogP of 7.30, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-benzylpiperidin-4-yl)-3-cyano-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).