(E,2S)-3,3,3-trifluoro-N-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-2-phenyl-2-phenylmethoxypropan-1-imine

C34H33F3N2O2 — CID 15893174

About (E,2S)-3,3,3-trifluoro-N-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-2-phenyl-2-phenylmethoxypropan-1-imine

(E,2S)-3,3,3-trifluoro-N-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-2-phenyl-2-phenylmethoxypropan-1-imine (PubChem CID 15893174) has the molecular formula C34H33F3N2O2 and a molecular weight of 558.64 g/mol. Its IUPAC name is (E,2S)-3,3,3-trifluoro-N-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-2-phenyl-2-phenylmethoxypropan-1-imine.

Molecular Properties

• Compound Name: (E,2S)-3,3,3-trifluoro-N-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-2-phenyl-2-phenylmethoxypropan-1-imine
• PubChem CID: 15893174
• Molecular Formula: C34H33F3N2O2
• Molecular Weight: 558.64 g/mol
• Exact Mass: 558.25
• IUPAC Name: (E,2S)-3,3,3-trifluoro-N-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-2-phenyl-2-phenylmethoxypropan-1-imine
• SMILES: COC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1/N=C/[C@@](OCc1ccccc1)(c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C34H33F3N2O2/c1-40-33(29-19-10-4-11-20-29,30-21-12-5-13-22-30)31-23-14-24-39(31)38-26-32(34(35,36)37,28-17-8-3-9-18-28)41-25-27-15-6-2-7-16-27/h2-13,15-22,26,31H,14,23-25H2,1H3/b38-26+/t31-,32+/m0/s1
• InChIKey: LJKJLQOFNURVNQ-VNESMGDNSA-N
• XLogP: 7.70
• TPSA: 34.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.64
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E,2S)-3,3,3-trifluoro-N-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-2-phenyl-2-phenylmethoxypropan-1-imine?

The IUPAC name of (E,2S)-3,3,3-trifluoro-N-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-2-phenyl-2-phenylmethoxypropan-1-imine (CID 15893174) is (E,2S)-3,3,3-trifluoro-N-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-2-phenyl-2-phenylmethoxypropan-1-imine.

What is the SMILES notation for (E,2S)-3,3,3-trifluoro-N-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-2-phenyl-2-phenylmethoxypropan-1-imine?

The canonical SMILES for (E,2S)-3,3,3-trifluoro-N-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-2-phenyl-2-phenylmethoxypropan-1-imine is COC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1/N=C/[C@@](OCc1ccccc1)(c1ccccc1)C(F)(F)F.

What is the InChIKey of (E,2S)-3,3,3-trifluoro-N-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-2-phenyl-2-phenylmethoxypropan-1-imine?

The InChIKey is LJKJLQOFNURVNQ-VNESMGDNSA-N. The full InChI is InChI=1S/C34H33F3N2O2/c1-40-33(29-19-10-4-11-20-29,30-21-12-5-13-22-30)31-23-14-24-39(31)38-26-32(34(35,36)37,28-17-8-3-9-18-28)41-25-27-15-6-2-7-16-27/h2-13,15-22,26,31H,14,23-25H2,1H3/b38-26+/t31-,32+/m0/s1.

What are the key properties of (E,2S)-3,3,3-trifluoro-N-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-2-phenyl-2-phenylmethoxypropan-1-imine?

(E,2S)-3,3,3-trifluoro-N-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-2-phenyl-2-phenylmethoxypropan-1-imine has a molecular weight of 558.64 g/mol, XLogP of 7.70, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2S)-3,3,3-trifluoro-N-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-2-phenyl-2-phenylmethoxypropan-1-imine is sourced from PubChem (CID 15893174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).