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

C43H52F3N5O5S — CID 44536227

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

N-(1-benzylpiperidin-4-yl)-1-methyl-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44536227) has the molecular formula C43H52F3N5O5S and a molecular weight of 807.98 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-1-methyl-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-(1-benzylpiperidin-4-yl)-1-methyl-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44536227
• Molecular Formula: C43H52F3N5O5S
• Molecular Weight: 807.98 g/mol
• Exact Mass: 807.36
• IUPAC Name: N-(1-benzylpiperidin-4-yl)-1-methyl-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CN1CCC(C(=O)N(Cc2ccc(-c3ccc(CNCCc4ccc(S(C)(=O)=O)cc4)cn3)cc2)C2CCN(Cc3ccccc3)CC2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C41H51N5O3S.C2HF3O2/c1-44-24-19-37(20-25-44)41(47)46(38-21-26-45(27-22-38)30-33-6-4-3-5-7-33)31-34-8-13-36(14-9-34)40-17-12-35(29-43-40)28-42-23-18-32-10-15-39(16-11-32)50(2,48)49;3-2(4,5)1(6)7/h3-17,29,37-38,42H,18-28,30-31H2,1-2H3;(H,6,7)
• InChIKey: GPYLNCSIKBNYIR-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 123.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.98
LogP ≤ 5	6.45
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)-1-methyl-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-(1-benzylpiperidin-4-yl)-1-methyl-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 44536227) is N-(1-benzylpiperidin-4-yl)-1-methyl-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N-(1-benzylpiperidin-4-yl)-1-methyl-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid is CN1CCC(C(=O)N(Cc2ccc(-c3ccc(CNCCc4ccc(S(C)(=O)=O)cc4)cn3)cc2)C2CCN(Cc3ccccc3)CC2)CC1.O=C(O)C(F)(F)F.

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

The InChIKey is GPYLNCSIKBNYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51N5O3S.C2HF3O2/c1-44-24-19-37(20-25-44)41(47)46(38-21-26-45(27-22-38)30-33-6-4-3-5-7-33)31-34-8-13-36(14-9-34)40-17-12-35(29-43-40)28-42-23-18-32-10-15-39(16-11-32)50(2,48)49;3-2(4,5)1(6)7/h3-17,29,37-38,42H,18-28,30-31H2,1-2H3;(H,6,7).

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

N-(1-benzylpiperidin-4-yl)-1-methyl-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 807.98 g/mol, XLogP of 6.45, 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)-1-methyl-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).