1-[[4-[(Z)-C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methyl]azetidine-3-carboxylic acid

C27H25F3N2O3 — CID 11420272

About 1-[[4-[(Z)-C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methyl]azetidine-3-carboxylic acid

1-[[4-[(Z)-C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 11420272) has the molecular formula C27H25F3N2O3 and a molecular weight of 482.50 g/mol. Its IUPAC name is 1-[[4-[(Z)-C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[4-[(Z)-C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methyl]azetidine-3-carboxylic acid
• PubChem CID: 11420272
• Molecular Formula: C27H25F3N2O3
• Molecular Weight: 482.50 g/mol
• Exact Mass: 482.18
• IUPAC Name: 1-[[4-[(Z)-C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methyl]azetidine-3-carboxylic acid
• SMILES: C/C(=N/OCc1ccc(-c2ccccc2)c(C(F)(F)F)c1)c1ccc(CN2CC(C(=O)O)C2)cc1
• InChI: InChI=1S/C27H25F3N2O3/c1-18(21-10-7-19(8-11-21)14-32-15-23(16-32)26(33)34)31-35-17-20-9-12-24(22-5-3-2-4-6-22)25(13-20)27(28,29)30/h2-13,23H,14-17H2,1H3,(H,33,34)/b31-18-
• InChIKey: BXLZLJZXXFKXLR-MNBJERMJSA-N
• XLogP: 5.83
• TPSA: 62.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.50
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(Z)-C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methyl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[[4-[(Z)-C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methyl]azetidine-3-carboxylic acid (CID 11420272) is 1-[[4-[(Z)-C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methyl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[[4-[(Z)-C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methyl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[[4-[(Z)-C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methyl]azetidine-3-carboxylic acid is C/C(=N/OCc1ccc(-c2ccccc2)c(C(F)(F)F)c1)c1ccc(CN2CC(C(=O)O)C2)cc1.

What is the InChIKey of 1-[[4-[(Z)-C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methyl]azetidine-3-carboxylic acid?

The InChIKey is BXLZLJZXXFKXLR-MNBJERMJSA-N. The full InChI is InChI=1S/C27H25F3N2O3/c1-18(21-10-7-19(8-11-21)14-32-15-23(16-32)26(33)34)31-35-17-20-9-12-24(22-5-3-2-4-6-22)25(13-20)27(28,29)30/h2-13,23H,14-17H2,1H3,(H,33,34)/b31-18-.

What are the key properties of 1-[[4-[(Z)-C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methyl]azetidine-3-carboxylic acid?

1-[[4-[(Z)-C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 482.50 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[(Z)-C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 11420272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).