3-formyl-5-methoxy-N-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]benzamide;4-methyl-2-(1-methylpyrrolidin-2-yl)-1,3-oxazole;toluene

C36H43F3N4O4 — CID 143783093

About 3-formyl-5-methoxy-N-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]benzamide;4-methyl-2-(1-methylpyrrolidin-2-yl)-1,3-oxazole;toluene

3-formyl-5-methoxy-N-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]benzamide;4-methyl-2-(1-methylpyrrolidin-2-yl)-1,3-oxazole;toluene (PubChem CID 143783093) has the molecular formula C36H43F3N4O4 and a molecular weight of 652.76 g/mol. Its IUPAC name is 3-formyl-5-methoxy-N-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]benzamide;4-methyl-2-(1-methylpyrrolidin-2-yl)-1,3-oxazole;toluene.

Molecular Properties

• Compound Name: 3-formyl-5-methoxy-N-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]benzamide;4-methyl-2-(1-methylpyrrolidin-2-yl)-1,3-oxazole;toluene
• PubChem CID: 143783093
• Molecular Formula: C36H43F3N4O4
• Molecular Weight: 652.76 g/mol
• Exact Mass: 652.32
• IUPAC Name: 3-formyl-5-methoxy-N-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]benzamide;4-methyl-2-(1-methylpyrrolidin-2-yl)-1,3-oxazole;toluene
• SMILES: COc1cc(C=O)cc(C(=O)NCCCNCc2cccc(C(F)(F)F)c2)c1.Cc1ccccc1.Cc1coc(C2CCCN2C)n1
• InChI: InChI=1S/C20H21F3N2O3.C9H14N2O.C7H8/c1-28-18-10-15(13-26)8-16(11-18)19(27)25-7-3-6-24-12-14-4-2-5-17(9-14)20(21,22)23;1-7-6-12-9(10-7)8-4-3-5-11(8)2;1-7-5-3-2-4-6-7/h2,4-5,8-11,13,24H,3,6-7,12H2,1H3,(H,25,27);6,8H,3-5H2,1-2H3;2-6H,1H3
• InChIKey: MJGQINOFQKEGFA-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 96.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.76
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-formyl-5-methoxy-N-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]benzamide;4-methyl-2-(1-methylpyrrolidin-2-yl)-1,3-oxazole;toluene?

The IUPAC name of 3-formyl-5-methoxy-N-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]benzamide;4-methyl-2-(1-methylpyrrolidin-2-yl)-1,3-oxazole;toluene (CID 143783093) is 3-formyl-5-methoxy-N-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]benzamide;4-methyl-2-(1-methylpyrrolidin-2-yl)-1,3-oxazole;toluene.

What is the SMILES notation for 3-formyl-5-methoxy-N-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]benzamide;4-methyl-2-(1-methylpyrrolidin-2-yl)-1,3-oxazole;toluene?

The canonical SMILES for 3-formyl-5-methoxy-N-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]benzamide;4-methyl-2-(1-methylpyrrolidin-2-yl)-1,3-oxazole;toluene is COc1cc(C=O)cc(C(=O)NCCCNCc2cccc(C(F)(F)F)c2)c1.Cc1ccccc1.Cc1coc(C2CCCN2C)n1.

What is the InChIKey of 3-formyl-5-methoxy-N-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]benzamide;4-methyl-2-(1-methylpyrrolidin-2-yl)-1,3-oxazole;toluene?

The InChIKey is MJGQINOFQKEGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O3.C9H14N2O.C7H8/c1-28-18-10-15(13-26)8-16(11-18)19(27)25-7-3-6-24-12-14-4-2-5-17(9-14)20(21,22)23;1-7-6-12-9(10-7)8-4-3-5-11(8)2;1-7-5-3-2-4-6-7/h2,4-5,8-11,13,24H,3,6-7,12H2,1H3,(H,25,27);6,8H,3-5H2,1-2H3;2-6H,1H3.

What are the key properties of 3-formyl-5-methoxy-N-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]benzamide;4-methyl-2-(1-methylpyrrolidin-2-yl)-1,3-oxazole;toluene?

3-formyl-5-methoxy-N-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]benzamide;4-methyl-2-(1-methylpyrrolidin-2-yl)-1,3-oxazole;toluene has a molecular weight of 652.76 g/mol, XLogP of 7.18, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-formyl-5-methoxy-N-[3-[[3-(trifluoromethyl)phenyl]methylamino]propyl]benzamide;4-methyl-2-(1-methylpyrrolidin-2-yl)-1,3-oxazole;toluene is sourced from PubChem (CID 143783093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).