N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]-2-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid

C28H33F3N4O4 — CID 44536271

About N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]-2-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid

N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]-2-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 44536271) has the molecular formula C28H33F3N4O4 and a molecular weight of 546.59 g/mol. Its IUPAC name is N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]-2-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]-2-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44536271
• Molecular Formula: C28H33F3N4O4
• Molecular Weight: 546.59 g/mol
• Exact Mass: 546.25
• IUPAC Name: N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]-2-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid
• SMILES: CCCNCc1ccc(-c2ccc(CN(CCOC)C(=O)Cc3cccnc3)cc2)nc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H32N4O2.C2HF3O2/c1-3-12-27-18-23-8-11-25(29-19-23)24-9-6-21(7-10-24)20-30(14-15-32-2)26(31)16-22-5-4-13-28-17-22;3-2(4,5)1(6)7/h4-11,13,17,19,27H,3,12,14-16,18,20H2,1-2H3;(H,6,7)
• InChIKey: XVWDEVXWZHUGMM-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 104.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.59
LogP ≤ 5	4.49
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-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]-2-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]-2-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid (CID 44536271) is N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]-2-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]-2-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]-2-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid is CCCNCc1ccc(-c2ccc(CN(CCOC)C(=O)Cc3cccnc3)cc2)nc1.O=C(O)C(F)(F)F.

What is the InChIKey of N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]-2-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid?

The InChIKey is XVWDEVXWZHUGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2.C2HF3O2/c1-3-12-27-18-23-8-11-25(29-19-23)24-9-6-21(7-10-24)20-30(14-15-32-2)26(31)16-22-5-4-13-28-17-22;3-2(4,5)1(6)7/h4-11,13,17,19,27H,3,12,14-16,18,20H2,1-2H3;(H,6,7).

What are the key properties of N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]-2-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid?

N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]-2-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 546.59 g/mol, XLogP of 4.49, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]-2-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).