diethyl 4-[3-(3-carbamimidoylphenyl)prop-2-enyl-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]carbamoyl]benzene-1,2-dicarboxylate

C36H39F3N4O6 — CID 139942371

About diethyl 4-[3-(3-carbamimidoylphenyl)prop-2-enyl-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]carbamoyl]benzene-1,2-dicarboxylate

diethyl 4-[3-(3-carbamimidoylphenyl)prop-2-enyl-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]carbamoyl]benzene-1,2-dicarboxylate (PubChem CID 139942371) has the molecular formula C36H39F3N4O6 and a molecular weight of 680.72 g/mol. Its IUPAC name is diethyl 4-[3-(3-carbamimidoylphenyl)prop-2-enyl-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]carbamoyl]benzene-1,2-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 4-[3-(3-carbamimidoylphenyl)prop-2-enyl-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]carbamoyl]benzene-1,2-dicarboxylate
• PubChem CID: 139942371
• Molecular Formula: C36H39F3N4O6
• Molecular Weight: 680.72 g/mol
• Exact Mass: 680.28
• IUPAC Name: diethyl 4-[3-(3-carbamimidoylphenyl)prop-2-enyl-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]carbamoyl]benzene-1,2-dicarboxylate
• SMILES: [H]/N=C(\N)c1cccc(C=CCN(C(=O)c2ccc(C(=O)OCC)c(C(=O)OCC)c2)c2ccc(OC3CCN(C)CC3)c(C(F)(F)F)c2)c1
• InChI: InChI=1S/C36H39F3N4O6/c1-4-47-34(45)28-13-11-25(21-29(28)35(46)48-5-2)33(44)43(17-7-9-23-8-6-10-24(20-23)32(40)41)26-12-14-31(30(22-26)36(37,38)39)49-27-15-18-42(3)19-16-27/h6-14,20-22,27H,4-5,15-19H2,1-3H3,(H3,40,41)
• InChIKey: GDJYPFUNOIELJD-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 135.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.72
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 4-[3-(3-carbamimidoylphenyl)prop-2-enyl-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]carbamoyl]benzene-1,2-dicarboxylate?

The IUPAC name of diethyl 4-[3-(3-carbamimidoylphenyl)prop-2-enyl-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]carbamoyl]benzene-1,2-dicarboxylate (CID 139942371) is diethyl 4-[3-(3-carbamimidoylphenyl)prop-2-enyl-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]carbamoyl]benzene-1,2-dicarboxylate.

What is the SMILES notation for diethyl 4-[3-(3-carbamimidoylphenyl)prop-2-enyl-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]carbamoyl]benzene-1,2-dicarboxylate?

The canonical SMILES for diethyl 4-[3-(3-carbamimidoylphenyl)prop-2-enyl-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]carbamoyl]benzene-1,2-dicarboxylate is [H]/N=C(\N)c1cccc(C=CCN(C(=O)c2ccc(C(=O)OCC)c(C(=O)OCC)c2)c2ccc(OC3CCN(C)CC3)c(C(F)(F)F)c2)c1.

What is the InChIKey of diethyl 4-[3-(3-carbamimidoylphenyl)prop-2-enyl-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]carbamoyl]benzene-1,2-dicarboxylate?

The InChIKey is GDJYPFUNOIELJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F3N4O6/c1-4-47-34(45)28-13-11-25(21-29(28)35(46)48-5-2)33(44)43(17-7-9-23-8-6-10-24(20-23)32(40)41)26-12-14-31(30(22-26)36(37,38)39)49-27-15-18-42(3)19-16-27/h6-14,20-22,27H,4-5,15-19H2,1-3H3,(H3,40,41).

What are the key properties of diethyl 4-[3-(3-carbamimidoylphenyl)prop-2-enyl-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]carbamoyl]benzene-1,2-dicarboxylate?

diethyl 4-[3-(3-carbamimidoylphenyl)prop-2-enyl-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]carbamoyl]benzene-1,2-dicarboxylate has a molecular weight of 680.72 g/mol, XLogP of 6.18, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 4-[3-(3-carbamimidoylphenyl)prop-2-enyl-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]carbamoyl]benzene-1,2-dicarboxylate is sourced from PubChem (CID 139942371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).