1-[[4-[(E)-N-[1-(4-cyclohexylphenyl)-2,2,2-trifluoroethoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid

C29H35F3N2O3 — CID 172921346

About 1-[[4-[(E)-N-[1-(4-cyclohexylphenyl)-2,2,2-trifluoroethoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid

1-[[4-[(E)-N-[1-(4-cyclohexylphenyl)-2,2,2-trifluoroethoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 172921346) has the molecular formula C29H35F3N2O3 and a molecular weight of 516.60 g/mol. Its IUPAC name is 1-[[4-[(E)-N-[1-(4-cyclohexylphenyl)-2,2,2-trifluoroethoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[4-[(E)-N-[1-(4-cyclohexylphenyl)-2,2,2-trifluoroethoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid
• PubChem CID: 172921346
• Molecular Formula: C29H35F3N2O3
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.26
• IUPAC Name: 1-[[4-[(E)-N-[1-(4-cyclohexylphenyl)-2,2,2-trifluoroethoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid
• SMILES: CCc1cc(/C(C)=N/OC(c2ccc(C3CCCCC3)cc2)C(F)(F)F)ccc1CN1CC(C(=O)O)C1
• InChI: InChI=1S/C29H35F3N2O3/c1-3-20-15-24(13-14-25(20)16-34-17-26(18-34)28(35)36)19(2)33-37-27(29(30,31)32)23-11-9-22(10-12-23)21-7-5-4-6-8-21/h9-15,21,26-27H,3-8,16-18H2,1-2H3,(H,35,36)/b33-19+
• InChIKey: PSTFBEQZKBXUMX-HNSNBQBZSA-N
• XLogP: 6.86
• TPSA: 62.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	6.86
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-[(E)-N-[1-(4-cyclohexylphenyl)-2,2,2-trifluoroethoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[[4-[(E)-N-[1-(4-cyclohexylphenyl)-2,2,2-trifluoroethoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid (CID 172921346) is 1-[[4-[(E)-N-[1-(4-cyclohexylphenyl)-2,2,2-trifluoroethoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[[4-[(E)-N-[1-(4-cyclohexylphenyl)-2,2,2-trifluoroethoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[[4-[(E)-N-[1-(4-cyclohexylphenyl)-2,2,2-trifluoroethoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid is CCc1cc(/C(C)=N/OC(c2ccc(C3CCCCC3)cc2)C(F)(F)F)ccc1CN1CC(C(=O)O)C1.

What is the InChIKey of 1-[[4-[(E)-N-[1-(4-cyclohexylphenyl)-2,2,2-trifluoroethoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid?

The InChIKey is PSTFBEQZKBXUMX-HNSNBQBZSA-N. The full InChI is InChI=1S/C29H35F3N2O3/c1-3-20-15-24(13-14-25(20)16-34-17-26(18-34)28(35)36)19(2)33-37-27(29(30,31)32)23-11-9-22(10-12-23)21-7-5-4-6-8-21/h9-15,21,26-27H,3-8,16-18H2,1-2H3,(H,35,36)/b33-19+.

What are the key properties of 1-[[4-[(E)-N-[1-(4-cyclohexylphenyl)-2,2,2-trifluoroethoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid?

1-[[4-[(E)-N-[1-(4-cyclohexylphenyl)-2,2,2-trifluoroethoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 516.60 g/mol, XLogP of 6.86, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[(E)-N-[1-(4-cyclohexylphenyl)-2,2,2-trifluoroethoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 172921346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).