1-[[4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-fluorophenyl]methyl]azetidine-3-carboxylic acid

C27H30F4N2O3 — CID 11329613

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

1-[[4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-fluorophenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 11329613) has the molecular formula C27H30F4N2O3 and a molecular weight of 506.54 g/mol. Its IUPAC name is 1-[[4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-fluorophenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-fluorophenyl]methyl]azetidine-3-carboxylic acid
• PubChem CID: 11329613
• Molecular Formula: C27H30F4N2O3
• Molecular Weight: 506.54 g/mol
• Exact Mass: 506.22
• IUPAC Name: 1-[[4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-fluorophenyl]methyl]azetidine-3-carboxylic acid
• SMILES: C/C(=N/OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(CN2CC(C(=O)O)C2)c(F)c1
• InChI: InChI=1S/C27H30F4N2O3/c1-17(20-8-9-21(25(28)12-20)13-33-14-22(15-33)26(34)35)32-36-16-18-7-10-23(19-5-3-2-4-6-19)24(11-18)27(29,30)31/h7-12,19,22H,2-6,13-16H2,1H3,(H,34,35)/b32-17-
• InChIKey: DCOLWTCXKAPHTJ-KYHGBAKBSA-N
• XLogP: 6.35
• TPSA: 62.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.54
LogP ≤ 5	6.35
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)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-fluorophenyl]methyl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[[4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-fluorophenyl]methyl]azetidine-3-carboxylic acid (CID 11329613) is 1-[[4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-fluorophenyl]methyl]azetidine-3-carboxylic acid.

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

The canonical SMILES for 1-[[4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-fluorophenyl]methyl]azetidine-3-carboxylic acid is C/C(=N/OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(CN2CC(C(=O)O)C2)c(F)c1.

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

The InChIKey is DCOLWTCXKAPHTJ-KYHGBAKBSA-N. The full InChI is InChI=1S/C27H30F4N2O3/c1-17(20-8-9-21(25(28)12-20)13-33-14-22(15-33)26(34)35)32-36-16-18-7-10-23(19-5-3-2-4-6-19)24(11-18)27(29,30)31/h7-12,19,22H,2-6,13-16H2,1H3,(H,34,35)/b32-17-.

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

1-[[4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-fluorophenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 506.54 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-fluorophenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 11329613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).