5-[(E)-1-[amino-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]prop-1-en-2-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one

C27H28F3N3O2 — CID 143187879

About 5-[(E)-1-[amino-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]prop-1-en-2-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one

5-[(E)-1-[amino-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]prop-1-en-2-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one (PubChem CID 143187879) has the molecular formula C27H28F3N3O2 and a molecular weight of 483.53 g/mol. Its IUPAC name is 5-[(E)-1-[amino-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]prop-1-en-2-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 5-[(E)-1-[amino-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]prop-1-en-2-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
• PubChem CID: 143187879
• Molecular Formula: C27H28F3N3O2
• Molecular Weight: 483.53 g/mol
• Exact Mass: 483.21
• IUPAC Name: 5-[(E)-1-[amino-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]prop-1-en-2-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
• SMILES: C=C/C(=C\C=C/C)CN(N)/C=C(\C)c1ccc2c(c1)CN(Cc1ccc(OC(F)(F)F)cc1)C2=O
• InChI: InChI=1S/C27H28F3N3O2/c1-4-6-7-20(5-2)17-33(31)15-19(3)22-10-13-25-23(14-22)18-32(26(25)34)16-21-8-11-24(12-9-21)35-27(28,29)30/h4-15H,2,16-18,31H2,1,3H3/b6-4-,19-15+,20-7+
• InChIKey: JTEPKZOERWXCCL-QAOHSVCSSA-N
• XLogP: 5.97
• TPSA: 58.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.53
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-1-[amino-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]prop-1-en-2-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?

The IUPAC name of 5-[(E)-1-[amino-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]prop-1-en-2-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one (CID 143187879) is 5-[(E)-1-[amino-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]prop-1-en-2-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one.

What is the SMILES notation for 5-[(E)-1-[amino-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]prop-1-en-2-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?

The canonical SMILES for 5-[(E)-1-[amino-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]prop-1-en-2-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one is C=C/C(=C\C=C/C)CN(N)/C=C(\C)c1ccc2c(c1)CN(Cc1ccc(OC(F)(F)F)cc1)C2=O.

What is the InChIKey of 5-[(E)-1-[amino-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]prop-1-en-2-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?

The InChIKey is JTEPKZOERWXCCL-QAOHSVCSSA-N. The full InChI is InChI=1S/C27H28F3N3O2/c1-4-6-7-20(5-2)17-33(31)15-19(3)22-10-13-25-23(14-22)18-32(26(25)34)16-21-8-11-24(12-9-21)35-27(28,29)30/h4-15H,2,16-18,31H2,1,3H3/b6-4-,19-15+,20-7+.

What are the key properties of 5-[(E)-1-[amino-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]prop-1-en-2-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one?

5-[(E)-1-[amino-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]prop-1-en-2-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one has a molecular weight of 483.53 g/mol, XLogP of 5.97, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-1-[amino-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]prop-1-en-2-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 143187879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).