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

C30H31F3N2O2 — CID 90346044

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

1-[1-[[4-[(E)-C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methyl]piperidin-3-yl]ethenol (PubChem CID 90346044) has the molecular formula C30H31F3N2O2 and a molecular weight of 508.58 g/mol. Its IUPAC name is 1-[1-[[4-[(E)-C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methyl]piperidin-3-yl]ethenol.

Molecular Properties

• Compound Name: 1-[1-[[4-[(E)-C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methyl]piperidin-3-yl]ethenol
• PubChem CID: 90346044
• Molecular Formula: C30H31F3N2O2
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.23
• IUPAC Name: 1-[1-[[4-[(E)-C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methyl]piperidin-3-yl]ethenol
• SMILES: C=C(O)C1CCCN(Cc2ccc(/C(C)=N/OCc3ccc(-c4ccccc4)c(C(F)(F)F)c3)cc2)C1
• InChI: InChI=1S/C30H31F3N2O2/c1-21(25-13-10-23(11-14-25)18-35-16-6-9-27(19-35)22(2)36)34-37-20-24-12-15-28(26-7-4-3-5-8-26)29(17-24)30(31,32)33/h3-5,7-8,10-15,17,27,36H,2,6,9,16,18-20H2,1H3/b34-21+
• InChIKey: PINUFHVEPXIRDO-KEIPNQJHSA-N
• XLogP: 7.60
• TPSA: 45.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	7.60
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-[(E)-C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methyl]piperidin-3-yl]ethenol?

The IUPAC name of 1-[1-[[4-[(E)-C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methyl]piperidin-3-yl]ethenol (CID 90346044) is 1-[1-[[4-[(E)-C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methyl]piperidin-3-yl]ethenol.

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

The canonical SMILES for 1-[1-[[4-[(E)-C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methyl]piperidin-3-yl]ethenol is C=C(O)C1CCCN(Cc2ccc(/C(C)=N/OCc3ccc(-c4ccccc4)c(C(F)(F)F)c3)cc2)C1.

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

The InChIKey is PINUFHVEPXIRDO-KEIPNQJHSA-N. The full InChI is InChI=1S/C30H31F3N2O2/c1-21(25-13-10-23(11-14-25)18-35-16-6-9-27(19-35)22(2)36)34-37-20-24-12-15-28(26-7-4-3-5-8-26)29(17-24)30(31,32)33/h3-5,7-8,10-15,17,27,36H,2,6,9,16,18-20H2,1H3/b34-21+.

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

1-[1-[[4-[(E)-C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methyl]piperidin-3-yl]ethenol has a molecular weight of 508.58 g/mol, XLogP of 7.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[[4-[(E)-C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methyl]piperidin-3-yl]ethenol is sourced from PubChem (CID 90346044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).