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

C42H50F3N5O3 — CID 44536319

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

N-(1-benzylpiperidin-4-yl)-1-methyl-N-[[4-[5-[(2-phenylethylamino)methyl]-2-pyridinyl]phenyl]methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44536319) has the molecular formula C42H50F3N5O3 and a molecular weight of 729.89 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-1-methyl-N-[[4-[5-[(2-phenylethylamino)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-phenylethylamino)methyl]-2-pyridinyl]phenyl]methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44536319
• Molecular Formula: C42H50F3N5O3
• Molecular Weight: 729.89 g/mol
• Exact Mass: 729.39
• IUPAC Name: N-(1-benzylpiperidin-4-yl)-1-methyl-N-[[4-[5-[(2-phenylethylamino)methyl]-2-pyridinyl]phenyl]methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CN1CCC(C(=O)N(Cc2ccc(-c3ccc(CNCCc4ccccc4)cn3)cc2)C2CCN(Cc3ccccc3)CC2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C40H49N5O.C2HF3O2/c1-43-24-19-37(20-25-43)40(46)45(38-21-26-44(27-22-38)30-33-10-6-3-7-11-33)31-34-12-15-36(16-13-34)39-17-14-35(29-42-39)28-41-23-18-32-8-4-2-5-9-32;3-2(4,5)1(6)7/h2-17,29,37-38,41H,18-28,30-31H2,1H3;(H,6,7)
• InChIKey: DZQQZMOHXKJARS-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 89.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.89
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-phenylethylamino)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-phenylethylamino)methyl]-2-pyridinyl]phenyl]methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 44536319) is N-(1-benzylpiperidin-4-yl)-1-methyl-N-[[4-[5-[(2-phenylethylamino)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-phenylethylamino)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-phenylethylamino)methyl]-2-pyridinyl]phenyl]methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid is CN1CCC(C(=O)N(Cc2ccc(-c3ccc(CNCCc4ccccc4)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-phenylethylamino)methyl]-2-pyridinyl]phenyl]methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is DZQQZMOHXKJARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49N5O.C2HF3O2/c1-43-24-19-37(20-25-43)40(46)45(38-21-26-44(27-22-38)30-33-10-6-3-7-11-33)31-34-12-15-36(16-13-34)39-17-14-35(29-42-39)28-41-23-18-32-8-4-2-5-9-32;3-2(4,5)1(6)7/h2-17,29,37-38,41H,18-28,30-31H2,1H3;(H,6,7).

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

N-(1-benzylpiperidin-4-yl)-1-methyl-N-[[4-[5-[(2-phenylethylamino)methyl]-2-pyridinyl]phenyl]methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 729.89 g/mol, XLogP of 7.05, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-benzylpiperidin-4-yl)-1-methyl-N-[[4-[5-[(2-phenylethylamino)methyl]-2-pyridinyl]phenyl]methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).