1-[[4-[N-[1-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid

C30H37F3N2O3 — CID 151744328

About 1-[[4-[N-[1-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid

1-[[4-[N-[1-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 151744328) has the molecular formula C30H37F3N2O3 and a molecular weight of 530.63 g/mol. Its IUPAC name is 1-[[4-[N-[1-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[4-[N-[1-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid
• PubChem CID: 151744328
• Molecular Formula: C30H37F3N2O3
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.28
• IUPAC Name: 1-[[4-[N-[1-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid
• SMILES: CCc1cc(C(C)=NOC(C)c2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1
• InChI: InChI=1S/C30H37F3N2O3/c1-4-21-14-23(10-11-25(21)16-35-17-26(18-35)29(36)37)19(2)34-38-20(3)24-12-13-27(22-8-6-5-7-9-22)28(15-24)30(31,32)33/h10-15,20,22,26H,4-9,16-18H2,1-3H3,(H,36,37)
• InChIKey: RNESSYXJYUJQAU-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 62.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	7.33
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-[N-[1-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[[4-[N-[1-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid (CID 151744328) is 1-[[4-[N-[1-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[[4-[N-[1-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[[4-[N-[1-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid is CCc1cc(C(C)=NOC(C)c2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1.

What is the InChIKey of 1-[[4-[N-[1-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid?

The InChIKey is RNESSYXJYUJQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N2O3/c1-4-21-14-23(10-11-25(21)16-35-17-26(18-35)29(36)37)19(2)34-38-20(3)24-12-13-27(22-8-6-5-7-9-22)28(15-24)30(31,32)33/h10-15,20,22,26H,4-9,16-18H2,1-3H3,(H,36,37).

What are the key properties of 1-[[4-[N-[1-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid?

1-[[4-[N-[1-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 530.63 g/mol, XLogP of 7.33, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[N-[1-[4-cyclohexyl-3-(trifluoromethyl)phenyl]ethoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 151744328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).