3-[3,5-difluoro-5-[3-[[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]cyclohexa-1,3-dien-1-yl]propanoic acid

C25H23F5N4O3 — CID 67602923

About 3-[3,5-difluoro-5-[3-[[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]cyclohexa-1,3-dien-1-yl]propanoic acid

3-[3,5-difluoro-5-[3-[[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]cyclohexa-1,3-dien-1-yl]propanoic acid (PubChem CID 67602923) has the molecular formula C25H23F5N4O3 and a molecular weight of 522.47 g/mol. Its IUPAC name is 3-[3,5-difluoro-5-[3-[[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]cyclohexa-1,3-dien-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3,5-difluoro-5-[3-[[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]cyclohexa-1,3-dien-1-yl]propanoic acid
• PubChem CID: 67602923
• Molecular Formula: C25H23F5N4O3
• Molecular Weight: 522.47 g/mol
• Exact Mass: 522.17
• IUPAC Name: 3-[3,5-difluoro-5-[3-[[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]cyclohexa-1,3-dien-1-yl]propanoic acid
• SMILES: NN/C=N/c1cc(C(=O)NCc2cccc(C3(F)C=C(F)C=C(CCC(=O)O)C3)c2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C25H23F5N4O3/c26-20-7-15(4-5-22(35)36)11-24(27,12-20)18-3-1-2-16(6-18)13-32-23(37)17-8-19(25(28,29)30)10-21(9-17)33-14-34-31/h1-3,6-10,12,14H,4-5,11,13,31H2,(H,32,37)(H,33,34)(H,35,36)
• InChIKey: GCCIKQZAFOHUSF-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 116.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.47
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-difluoro-5-[3-[[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]cyclohexa-1,3-dien-1-yl]propanoic acid?

The IUPAC name of 3-[3,5-difluoro-5-[3-[[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]cyclohexa-1,3-dien-1-yl]propanoic acid (CID 67602923) is 3-[3,5-difluoro-5-[3-[[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]cyclohexa-1,3-dien-1-yl]propanoic acid.

What is the SMILES notation for 3-[3,5-difluoro-5-[3-[[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]cyclohexa-1,3-dien-1-yl]propanoic acid?

The canonical SMILES for 3-[3,5-difluoro-5-[3-[[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]cyclohexa-1,3-dien-1-yl]propanoic acid is NN/C=N/c1cc(C(=O)NCc2cccc(C3(F)C=C(F)C=C(CCC(=O)O)C3)c2)cc(C(F)(F)F)c1.

What is the InChIKey of 3-[3,5-difluoro-5-[3-[[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]cyclohexa-1,3-dien-1-yl]propanoic acid?

The InChIKey is GCCIKQZAFOHUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F5N4O3/c26-20-7-15(4-5-22(35)36)11-24(27,12-20)18-3-1-2-16(6-18)13-32-23(37)17-8-19(25(28,29)30)10-21(9-17)33-14-34-31/h1-3,6-10,12,14H,4-5,11,13,31H2,(H,32,37)(H,33,34)(H,35,36).

What are the key properties of 3-[3,5-difluoro-5-[3-[[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]cyclohexa-1,3-dien-1-yl]propanoic acid?

3-[3,5-difluoro-5-[3-[[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]cyclohexa-1,3-dien-1-yl]propanoic acid has a molecular weight of 522.47 g/mol, XLogP of 4.97, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,5-difluoro-5-[3-[[[3-(hydrazinylmethylideneamino)-5-(trifluoromethyl)benzoyl]amino]methyl]phenyl]cyclohexa-1,3-dien-1-yl]propanoic acid is sourced from PubChem (CID 67602923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).