1-[1-[[4-[(Z)-C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methyl]pyrrolidin-3-yl]ethenol

C29H29F3N2O2 — CID 123558071

About 1-[1-[[4-[(Z)-C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methyl]pyrrolidin-3-yl]ethenol

1-[1-[[4-[(Z)-C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methyl]pyrrolidin-3-yl]ethenol (PubChem CID 123558071) has the molecular formula C29H29F3N2O2 and a molecular weight of 494.56 g/mol. Its IUPAC name is 1-[1-[[4-[(Z)-C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methyl]pyrrolidin-3-yl]ethenol.

Molecular Properties

• Compound Name: 1-[1-[[4-[(Z)-C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methyl]pyrrolidin-3-yl]ethenol
• PubChem CID: 123558071
• Molecular Formula: C29H29F3N2O2
• Molecular Weight: 494.56 g/mol
• Exact Mass: 494.22
• IUPAC Name: 1-[1-[[4-[(Z)-C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methyl]pyrrolidin-3-yl]ethenol
• SMILES: C=C(O)C1CCN(Cc2ccc(/C(C)=N\OCc3ccc(-c4ccccc4)c(C(F)(F)F)c3)cc2)C1
• InChI: InChI=1S/C29H29F3N2O2/c1-20(24-11-8-22(9-12-24)17-34-15-14-26(18-34)21(2)35)33-36-19-23-10-13-27(25-6-4-3-5-7-25)28(16-23)29(30,31)32/h3-13,16,26,35H,2,14-15,17-19H2,1H3/b33-20-
• InChIKey: ADSWWUKOAOAVGG-UCMJSZAQSA-N
• XLogP: 7.21
• TPSA: 45.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.56
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-[1-[[4-[(Z)-C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methyl]pyrrolidin-3-yl]ethenol?

The IUPAC name of 1-[1-[[4-[(Z)-C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methyl]pyrrolidin-3-yl]ethenol (CID 123558071) is 1-[1-[[4-[(Z)-C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methyl]pyrrolidin-3-yl]ethenol.

What is the SMILES notation for 1-[1-[[4-[(Z)-C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methyl]pyrrolidin-3-yl]ethenol?

The canonical SMILES for 1-[1-[[4-[(Z)-C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methyl]pyrrolidin-3-yl]ethenol is C=C(O)C1CCN(Cc2ccc(/C(C)=N\OCc3ccc(-c4ccccc4)c(C(F)(F)F)c3)cc2)C1.

What is the InChIKey of 1-[1-[[4-[(Z)-C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methyl]pyrrolidin-3-yl]ethenol?

The InChIKey is ADSWWUKOAOAVGG-UCMJSZAQSA-N. The full InChI is InChI=1S/C29H29F3N2O2/c1-20(24-11-8-22(9-12-24)17-34-15-14-26(18-34)21(2)35)33-36-19-23-10-13-27(25-6-4-3-5-7-25)28(16-23)29(30,31)32/h3-13,16,26,35H,2,14-15,17-19H2,1H3/b33-20-.

What are the key properties of 1-[1-[[4-[(Z)-C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methyl]pyrrolidin-3-yl]ethenol?

1-[1-[[4-[(Z)-C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methyl]pyrrolidin-3-yl]ethenol has a molecular weight of 494.56 g/mol, XLogP of 7.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[[4-[(Z)-C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methyl]pyrrolidin-3-yl]ethenol is sourced from PubChem (CID 123558071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).