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

C29H31F3N4O4 — CID 44536291

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

3-cyano-N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44536291) has the molecular formula C29H31F3N4O4 and a molecular weight of 556.59 g/mol. Its IUPAC name is 3-cyano-N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-cyano-N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44536291
• Molecular Formula: C29H31F3N4O4
• Molecular Weight: 556.59 g/mol
• Exact Mass: 556.23
• IUPAC Name: 3-cyano-N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid
• SMILES: CCCNCc1ccc(-c2ccc(CN(CCOC)C(=O)c3cccc(C#N)c3)cc2)nc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H30N4O2.C2HF3O2/c1-3-13-29-18-23-9-12-26(30-19-23)24-10-7-21(8-11-24)20-31(14-15-33-2)27(32)25-6-4-5-22(16-25)17-28;3-2(4,5)1(6)7/h4-12,16,19,29H,3,13-15,18,20H2,1-2H3;(H,6,7)
• InChIKey: YXMSOKBUHJYCIA-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 115.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.59
LogP ≤ 5	5.04
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 3-cyano-N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-cyano-N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid (CID 44536291) is 3-cyano-N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 3-cyano-N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid is CCCNCc1ccc(-c2ccc(CN(CCOC)C(=O)c3cccc(C#N)c3)cc2)nc1.O=C(O)C(F)(F)F.

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

The InChIKey is YXMSOKBUHJYCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2.C2HF3O2/c1-3-13-29-18-23-9-12-26(30-19-23)24-10-7-21(8-11-24)20-31(14-15-33-2)27(32)25-6-4-5-22(16-25)17-28;3-2(4,5)1(6)7/h4-12,16,19,29H,3,13-15,18,20H2,1-2H3;(H,6,7).

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

3-cyano-N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 556.59 g/mol, XLogP of 5.04, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).