N-[(3-fluorophenyl)methyl]-1-methyl-N-[[4-[5-[(2-phenylethylamino)methyl]-2-pyridinyl]phenyl]methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid

C37H40F4N4O3 — CID 44536321

About N-[(3-fluorophenyl)methyl]-1-methyl-N-[[4-[5-[(2-phenylethylamino)methyl]-2-pyridinyl]phenyl]methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid

N-[(3-fluorophenyl)methyl]-1-methyl-N-[[4-[5-[(2-phenylethylamino)methyl]-2-pyridinyl]phenyl]methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44536321) has the molecular formula C37H40F4N4O3 and a molecular weight of 664.74 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-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-[(3-fluorophenyl)methyl]-1-methyl-N-[[4-[5-[(2-phenylethylamino)methyl]-2-pyridinyl]phenyl]methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44536321
• Molecular Formula: C37H40F4N4O3
• Molecular Weight: 664.74 g/mol
• Exact Mass: 664.30
• IUPAC Name: N-[(3-fluorophenyl)methyl]-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)Cc2cccc(F)c2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C35H39FN4O.C2HF3O2/c1-39-20-17-32(18-21-39)35(41)40(26-29-8-5-9-33(36)22-29)25-28-10-13-31(14-11-28)34-15-12-30(24-38-34)23-37-19-16-27-6-3-2-4-7-27;3-2(4,5)1(6)7/h2-15,22,24,32,37H,16-21,23,25-26H2,1H3;(H,6,7)
• InChIKey: PWUOKYZABGTQAM-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 85.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.74
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-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-[(3-fluorophenyl)methyl]-1-methyl-N-[[4-[5-[(2-phenylethylamino)methyl]-2-pyridinyl]phenyl]methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 44536321) is N-[(3-fluorophenyl)methyl]-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-[(3-fluorophenyl)methyl]-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-[(3-fluorophenyl)methyl]-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)Cc2cccc(F)c2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[(3-fluorophenyl)methyl]-1-methyl-N-[[4-[5-[(2-phenylethylamino)methyl]-2-pyridinyl]phenyl]methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is PWUOKYZABGTQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN4O.C2HF3O2/c1-39-20-17-32(18-21-39)35(41)40(26-29-8-5-9-33(36)22-29)25-28-10-13-31(14-11-28)34-15-12-30(24-38-34)23-37-19-16-27-6-3-2-4-7-27;3-2(4,5)1(6)7/h2-15,22,24,32,37H,16-21,23,25-26H2,1H3;(H,6,7).

What are the key properties of N-[(3-fluorophenyl)methyl]-1-methyl-N-[[4-[5-[(2-phenylethylamino)methyl]-2-pyridinyl]phenyl]methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?

N-[(3-fluorophenyl)methyl]-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 664.74 g/mol, XLogP of 6.72, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-fluorophenyl)methyl]-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 44536321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).