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

C35H35F3N2O2 — CID 134875491

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

(E,2S)-2-benzyl-3,3,3-trifluoro-N-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-2-phenylmethoxypropan-1-imine (PubChem CID 134875491) has the molecular formula C35H35F3N2O2 and a molecular weight of 572.67 g/mol. Its IUPAC name is (E,2S)-2-benzyl-3,3,3-trifluoro-N-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-2-phenylmethoxypropan-1-imine.

Molecular Properties

• Compound Name: (E,2S)-2-benzyl-3,3,3-trifluoro-N-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-2-phenylmethoxypropan-1-imine
• PubChem CID: 134875491
• Molecular Formula: C35H35F3N2O2
• Molecular Weight: 572.67 g/mol
• Exact Mass: 572.27
• IUPAC Name: (E,2S)-2-benzyl-3,3,3-trifluoro-N-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-2-phenylmethoxypropan-1-imine
• SMILES: COC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1/N=C/[C@](Cc1ccccc1)(OCc1ccccc1)C(F)(F)F
• InChI: InChI=1S/C35H35F3N2O2/c1-41-34(30-19-10-4-11-20-30,31-21-12-5-13-22-31)32-23-14-24-40(32)39-27-33(35(36,37)38,25-28-15-6-2-7-16-28)42-26-29-17-8-3-9-18-29/h2-13,15-22,27,32H,14,23-26H2,1H3/b39-27+/t32-,33-/m0/s1
• InChIKey: DQWVJLGECGUNLU-NYVLQEMPSA-N
• XLogP: 7.79
• TPSA: 34.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.67
LogP ≤ 5	7.79
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)-2-benzyl-3,3,3-trifluoro-N-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-2-phenylmethoxypropan-1-imine?

The IUPAC name of (E,2S)-2-benzyl-3,3,3-trifluoro-N-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-2-phenylmethoxypropan-1-imine (CID 134875491) is (E,2S)-2-benzyl-3,3,3-trifluoro-N-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-2-phenylmethoxypropan-1-imine.

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

The canonical SMILES for (E,2S)-2-benzyl-3,3,3-trifluoro-N-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-2-phenylmethoxypropan-1-imine is COC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1/N=C/[C@](Cc1ccccc1)(OCc1ccccc1)C(F)(F)F.

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

The InChIKey is DQWVJLGECGUNLU-NYVLQEMPSA-N. The full InChI is InChI=1S/C35H35F3N2O2/c1-41-34(30-19-10-4-11-20-30,31-21-12-5-13-22-31)32-23-14-24-40(32)39-27-33(35(36,37)38,25-28-15-6-2-7-16-28)42-26-29-17-8-3-9-18-29/h2-13,15-22,27,32H,14,23-26H2,1H3/b39-27+/t32-,33-/m0/s1.

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

(E,2S)-2-benzyl-3,3,3-trifluoro-N-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-2-phenylmethoxypropan-1-imine has a molecular weight of 572.67 g/mol, XLogP of 7.79, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2S)-2-benzyl-3,3,3-trifluoro-N-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]-2-phenylmethoxypropan-1-imine is sourced from PubChem (CID 134875491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).