(2R,3E)-2-benzyl-1,1,1-trifluoro-3-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]iminopropan-2-ol

C28H29F3N2O2 — CID 15852817

About (2R,3E)-2-benzyl-1,1,1-trifluoro-3-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]iminopropan-2-ol

(2R,3E)-2-benzyl-1,1,1-trifluoro-3-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]iminopropan-2-ol (PubChem CID 15852817) has the molecular formula C28H29F3N2O2 and a molecular weight of 482.55 g/mol. Its IUPAC name is (2R,3E)-2-benzyl-1,1,1-trifluoro-3-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]iminopropan-2-ol.

Molecular Properties

• Compound Name: (2R,3E)-2-benzyl-1,1,1-trifluoro-3-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]iminopropan-2-ol
• PubChem CID: 15852817
• Molecular Formula: C28H29F3N2O2
• Molecular Weight: 482.55 g/mol
• Exact Mass: 482.22
• IUPAC Name: (2R,3E)-2-benzyl-1,1,1-trifluoro-3-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]iminopropan-2-ol
• SMILES: COC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1/N=C/[C@](O)(Cc1ccccc1)C(F)(F)F
• InChI: InChI=1S/C28H29F3N2O2/c1-35-27(23-14-7-3-8-15-23,24-16-9-4-10-17-24)25-18-11-19-33(25)32-21-26(34,28(29,30)31)20-22-12-5-2-6-13-22/h2-10,12-17,21,25,34H,11,18-20H2,1H3/b32-21+/t25-,26+/m0/s1
• InChIKey: ZFTORJBIBHCYOO-DOBMECRESA-N
• XLogP: 5.56
• TPSA: 45.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.55
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
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 (2R,3E)-2-benzyl-1,1,1-trifluoro-3-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]iminopropan-2-ol?

The IUPAC name of (2R,3E)-2-benzyl-1,1,1-trifluoro-3-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]iminopropan-2-ol (CID 15852817) is (2R,3E)-2-benzyl-1,1,1-trifluoro-3-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]iminopropan-2-ol.

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

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

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

The InChIKey is ZFTORJBIBHCYOO-DOBMECRESA-N. The full InChI is InChI=1S/C28H29F3N2O2/c1-35-27(23-14-7-3-8-15-23,24-16-9-4-10-17-24)25-18-11-19-33(25)32-21-26(34,28(29,30)31)20-22-12-5-2-6-13-22/h2-10,12-17,21,25,34H,11,18-20H2,1H3/b32-21+/t25-,26+/m0/s1.

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

(2R,3E)-2-benzyl-1,1,1-trifluoro-3-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]iminopropan-2-ol has a molecular weight of 482.55 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3E)-2-benzyl-1,1,1-trifluoro-3-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]iminopropan-2-ol is sourced from PubChem (CID 15852817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).