1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]-N-pyridin-4-ylazetidine-3-carboxamide

C34H39F3N4O2 — CID 166118968

About 1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]-N-pyridin-4-ylazetidine-3-carboxamide

1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]-N-pyridin-4-ylazetidine-3-carboxamide (PubChem CID 166118968) has the molecular formula C34H39F3N4O2 and a molecular weight of 592.71 g/mol. Its IUPAC name is 1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]-N-pyridin-4-ylazetidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]-N-pyridin-4-ylazetidine-3-carboxamide
• PubChem CID: 166118968
• Molecular Formula: C34H39F3N4O2
• Molecular Weight: 592.71 g/mol
• Exact Mass: 592.30
• IUPAC Name: 1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]-N-pyridin-4-ylazetidine-3-carboxamide
• SMILES: CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)Nc2ccncc2)C1
• InChI: InChI=1S/C34H39F3N4O2/c1-3-25-18-27(10-11-28(25)19-41-20-29(21-41)33(42)39-30-13-15-38-16-14-30)23(2)40-43-22-24-9-12-31(26-7-5-4-6-8-26)32(17-24)34(35,36)37/h9-18,26,29H,3-8,19-22H2,1-2H3,(H,38,39,42)/b40-23+
• InChIKey: UUIBADQXAKWMIK-ZXTCRCEHSA-N
• XLogP: 7.72
• TPSA: 66.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.71
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]-N-pyridin-4-ylazetidine-3-carboxamide?

The IUPAC name of 1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]-N-pyridin-4-ylazetidine-3-carboxamide (CID 166118968) is 1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]-N-pyridin-4-ylazetidine-3-carboxamide.

What is the SMILES notation for 1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]-N-pyridin-4-ylazetidine-3-carboxamide?

The canonical SMILES for 1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]-N-pyridin-4-ylazetidine-3-carboxamide is CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)Nc2ccncc2)C1.

What is the InChIKey of 1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]-N-pyridin-4-ylazetidine-3-carboxamide?

The InChIKey is UUIBADQXAKWMIK-ZXTCRCEHSA-N. The full InChI is InChI=1S/C34H39F3N4O2/c1-3-25-18-27(10-11-28(25)19-41-20-29(21-41)33(42)39-30-13-15-38-16-14-30)23(2)40-43-22-24-9-12-31(26-7-5-4-6-8-26)32(17-24)34(35,36)37/h9-18,26,29H,3-8,19-22H2,1-2H3,(H,38,39,42)/b40-23+.

What are the key properties of 1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]-N-pyridin-4-ylazetidine-3-carboxamide?

1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]-N-pyridin-4-ylazetidine-3-carboxamide has a molecular weight of 592.71 g/mol, XLogP of 7.72, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methyl]-N-pyridin-4-ylazetidine-3-carboxamide is sourced from PubChem (CID 166118968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).