3-pyridin-3-ylpropyl 4-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorocyclohexa-1,5-dien-1-yl)carbonimidoyl]benzoate

C25H23ClF3N3O2 — CID 173499585

About 3-pyridin-3-ylpropyl 4-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorocyclohexa-1,5-dien-1-yl)carbonimidoyl]benzoate

3-pyridin-3-ylpropyl 4-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorocyclohexa-1,5-dien-1-yl)carbonimidoyl]benzoate (PubChem CID 173499585) has the molecular formula C25H23ClF3N3O2 and a molecular weight of 489.93 g/mol. Its IUPAC name is 3-pyridin-3-ylpropyl 4-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorocyclohexa-1,5-dien-1-yl)carbonimidoyl]benzoate.

Molecular Properties

• Compound Name: 3-pyridin-3-ylpropyl 4-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorocyclohexa-1,5-dien-1-yl)carbonimidoyl]benzoate
• PubChem CID: 173499585
• Molecular Formula: C25H23ClF3N3O2
• Molecular Weight: 489.93 g/mol
• Exact Mass: 489.14
• IUPAC Name: 3-pyridin-3-ylpropyl 4-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorocyclohexa-1,5-dien-1-yl)carbonimidoyl]benzoate
• SMILES: NC(=C/C(=N\C1=C(Cl)CCC=C1)c1ccc(C(=O)OCCCc2cccnc2)cc1)C(F)(F)F
• InChI: InChI=1S/C25H23ClF3N3O2/c26-20-7-1-2-8-21(20)32-22(15-23(30)25(27,28)29)18-9-11-19(12-10-18)24(33)34-14-4-6-17-5-3-13-31-16-17/h2-3,5,8-13,15-16H,1,4,6-7,14,30H2/b23-15?,32-22+
• InChIKey: BOHAHDRHZLFULH-VJXAEYPNSA-N
• XLogP: 5.87
• TPSA: 77.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.93
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-ylpropyl 4-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorocyclohexa-1,5-dien-1-yl)carbonimidoyl]benzoate?

The IUPAC name of 3-pyridin-3-ylpropyl 4-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorocyclohexa-1,5-dien-1-yl)carbonimidoyl]benzoate (CID 173499585) is 3-pyridin-3-ylpropyl 4-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorocyclohexa-1,5-dien-1-yl)carbonimidoyl]benzoate.

What is the SMILES notation for 3-pyridin-3-ylpropyl 4-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorocyclohexa-1,5-dien-1-yl)carbonimidoyl]benzoate?

The canonical SMILES for 3-pyridin-3-ylpropyl 4-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorocyclohexa-1,5-dien-1-yl)carbonimidoyl]benzoate is NC(=C/C(=N\C1=C(Cl)CCC=C1)c1ccc(C(=O)OCCCc2cccnc2)cc1)C(F)(F)F.

What is the InChIKey of 3-pyridin-3-ylpropyl 4-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorocyclohexa-1,5-dien-1-yl)carbonimidoyl]benzoate?

The InChIKey is BOHAHDRHZLFULH-VJXAEYPNSA-N. The full InChI is InChI=1S/C25H23ClF3N3O2/c26-20-7-1-2-8-21(20)32-22(15-23(30)25(27,28)29)18-9-11-19(12-10-18)24(33)34-14-4-6-17-5-3-13-31-16-17/h2-3,5,8-13,15-16H,1,4,6-7,14,30H2/b23-15?,32-22+.

What are the key properties of 3-pyridin-3-ylpropyl 4-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorocyclohexa-1,5-dien-1-yl)carbonimidoyl]benzoate?

3-pyridin-3-ylpropyl 4-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorocyclohexa-1,5-dien-1-yl)carbonimidoyl]benzoate has a molecular weight of 489.93 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-pyridin-3-ylpropyl 4-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorocyclohexa-1,5-dien-1-yl)carbonimidoyl]benzoate is sourced from PubChem (CID 173499585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).