2-(1-amino-3-cyclobutyliminoprop-1-en-2-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid

C25H23F4N3O3 — CID 174033448

About 2-(1-amino-3-cyclobutyliminoprop-1-en-2-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid

2-(1-amino-3-cyclobutyliminoprop-1-en-2-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid (PubChem CID 174033448) has the molecular formula C25H23F4N3O3 and a molecular weight of 489.47 g/mol. Its IUPAC name is 2-(1-amino-3-cyclobutyliminoprop-1-en-2-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-(1-amino-3-cyclobutyliminoprop-1-en-2-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid
• PubChem CID: 174033448
• Molecular Formula: C25H23F4N3O3
• Molecular Weight: 489.47 g/mol
• Exact Mass: 489.17
• IUPAC Name: 2-(1-amino-3-cyclobutyliminoprop-1-en-2-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid
• SMILES: NC=C(/C=N/C1CCC1)c1ccc(NC(=O)C2(c3ccc(C(F)(F)F)cc3F)CC2)cc1C(=O)O
• InChI: InChI=1S/C25H23F4N3O3/c26-21-10-15(25(27,28)29)4-7-20(21)24(8-9-24)23(35)32-17-5-6-18(19(11-17)22(33)34)14(12-30)13-31-16-2-1-3-16/h4-7,10-13,16H,1-3,8-9,30H2,(H,32,35)(H,33,34)/b14-12?,31-13+
• InChIKey: FCHDYGDYMOBOPF-IGNKYLHPSA-N
• XLogP: 5.14
• TPSA: 104.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.47
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-3-cyclobutyliminoprop-1-en-2-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid?

The IUPAC name of 2-(1-amino-3-cyclobutyliminoprop-1-en-2-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid (CID 174033448) is 2-(1-amino-3-cyclobutyliminoprop-1-en-2-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid.

What is the SMILES notation for 2-(1-amino-3-cyclobutyliminoprop-1-en-2-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid?

The canonical SMILES for 2-(1-amino-3-cyclobutyliminoprop-1-en-2-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid is NC=C(/C=N/C1CCC1)c1ccc(NC(=O)C2(c3ccc(C(F)(F)F)cc3F)CC2)cc1C(=O)O.

What is the InChIKey of 2-(1-amino-3-cyclobutyliminoprop-1-en-2-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid?

The InChIKey is FCHDYGDYMOBOPF-IGNKYLHPSA-N. The full InChI is InChI=1S/C25H23F4N3O3/c26-21-10-15(25(27,28)29)4-7-20(21)24(8-9-24)23(35)32-17-5-6-18(19(11-17)22(33)34)14(12-30)13-31-16-2-1-3-16/h4-7,10-13,16H,1-3,8-9,30H2,(H,32,35)(H,33,34)/b14-12?,31-13+.

What are the key properties of 2-(1-amino-3-cyclobutyliminoprop-1-en-2-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid?

2-(1-amino-3-cyclobutyliminoprop-1-en-2-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid has a molecular weight of 489.47 g/mol, XLogP of 5.14, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-amino-3-cyclobutyliminoprop-1-en-2-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid is sourced from PubChem (CID 174033448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).