(2Z,3Z)-2-(1-aminoethylidene)-6-methyl-N-[[3-[3-(trifluoromethoxy)phenoxy]phenyl]methyl]octa-3,5-dienamide

C25H27F3N2O3 — CID 143856539

About (2Z,3Z)-2-(1-aminoethylidene)-6-methyl-N-[[3-[3-(trifluoromethoxy)phenoxy]phenyl]methyl]octa-3,5-dienamide

(2Z,3Z)-2-(1-aminoethylidene)-6-methyl-N-[[3-[3-(trifluoromethoxy)phenoxy]phenyl]methyl]octa-3,5-dienamide (PubChem CID 143856539) has the molecular formula C25H27F3N2O3 and a molecular weight of 460.50 g/mol. Its IUPAC name is (2Z,3Z)-2-(1-aminoethylidene)-6-methyl-N-[[3-[3-(trifluoromethoxy)phenoxy]phenyl]methyl]octa-3,5-dienamide.

Molecular Properties

• Compound Name: (2Z,3Z)-2-(1-aminoethylidene)-6-methyl-N-[[3-[3-(trifluoromethoxy)phenoxy]phenyl]methyl]octa-3,5-dienamide
• PubChem CID: 143856539
• Molecular Formula: C25H27F3N2O3
• Molecular Weight: 460.50 g/mol
• Exact Mass: 460.20
• IUPAC Name: (2Z,3Z)-2-(1-aminoethylidene)-6-methyl-N-[[3-[3-(trifluoromethoxy)phenoxy]phenyl]methyl]octa-3,5-dienamide
• SMILES: CCC(C)=C/C=C\C(C(=O)NCc1cccc(Oc2cccc(OC(F)(F)F)c2)c1)=C(/C)N
• InChI: InChI=1S/C25H27F3N2O3/c1-4-17(2)8-5-13-23(18(3)29)24(31)30-16-19-9-6-10-20(14-19)32-21-11-7-12-22(15-21)33-25(26,27)28/h5-15H,4,16,29H2,1-3H3,(H,30,31)/b13-5-,17-8?,23-18-
• InChIKey: JYIWQISFUNLCNH-GENJSIDFSA-N
• XLogP: 6.14
• TPSA: 73.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.50
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z,3Z)-2-(1-aminoethylidene)-6-methyl-N-[[3-[3-(trifluoromethoxy)phenoxy]phenyl]methyl]octa-3,5-dienamide?

The IUPAC name of (2Z,3Z)-2-(1-aminoethylidene)-6-methyl-N-[[3-[3-(trifluoromethoxy)phenoxy]phenyl]methyl]octa-3,5-dienamide (CID 143856539) is (2Z,3Z)-2-(1-aminoethylidene)-6-methyl-N-[[3-[3-(trifluoromethoxy)phenoxy]phenyl]methyl]octa-3,5-dienamide.

What is the SMILES notation for (2Z,3Z)-2-(1-aminoethylidene)-6-methyl-N-[[3-[3-(trifluoromethoxy)phenoxy]phenyl]methyl]octa-3,5-dienamide?

The canonical SMILES for (2Z,3Z)-2-(1-aminoethylidene)-6-methyl-N-[[3-[3-(trifluoromethoxy)phenoxy]phenyl]methyl]octa-3,5-dienamide is CCC(C)=C/C=C\C(C(=O)NCc1cccc(Oc2cccc(OC(F)(F)F)c2)c1)=C(/C)N.

What is the InChIKey of (2Z,3Z)-2-(1-aminoethylidene)-6-methyl-N-[[3-[3-(trifluoromethoxy)phenoxy]phenyl]methyl]octa-3,5-dienamide?

The InChIKey is JYIWQISFUNLCNH-GENJSIDFSA-N. The full InChI is InChI=1S/C25H27F3N2O3/c1-4-17(2)8-5-13-23(18(3)29)24(31)30-16-19-9-6-10-20(14-19)32-21-11-7-12-22(15-21)33-25(26,27)28/h5-15H,4,16,29H2,1-3H3,(H,30,31)/b13-5-,17-8?,23-18-.

What are the key properties of (2Z,3Z)-2-(1-aminoethylidene)-6-methyl-N-[[3-[3-(trifluoromethoxy)phenoxy]phenyl]methyl]octa-3,5-dienamide?

(2Z,3Z)-2-(1-aminoethylidene)-6-methyl-N-[[3-[3-(trifluoromethoxy)phenoxy]phenyl]methyl]octa-3,5-dienamide has a molecular weight of 460.50 g/mol, XLogP of 6.14, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,3Z)-2-(1-aminoethylidene)-6-methyl-N-[[3-[3-(trifluoromethoxy)phenoxy]phenyl]methyl]octa-3,5-dienamide is sourced from PubChem (CID 143856539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).