(2S,3E)-1,1,1-trifluoro-3-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-2-phenylpropan-2-ol

C27H27F3N2O2 — CID 10994293

About (2S,3E)-1,1,1-trifluoro-3-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-2-phenylpropan-2-ol

(2S,3E)-1,1,1-trifluoro-3-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-2-phenylpropan-2-ol (PubChem CID 10994293) has the molecular formula C27H27F3N2O2 and a molecular weight of 468.52 g/mol. Its IUPAC name is (2S,3E)-1,1,1-trifluoro-3-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-2-phenylpropan-2-ol.

Molecular Properties

• Compound Name: (2S,3E)-1,1,1-trifluoro-3-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-2-phenylpropan-2-ol
• PubChem CID: 10994293
• Molecular Formula: C27H27F3N2O2
• Molecular Weight: 468.52 g/mol
• Exact Mass: 468.20
• IUPAC Name: (2S,3E)-1,1,1-trifluoro-3-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-2-phenylpropan-2-ol
• SMILES: COC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1/N=C/[C@@](O)(c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C27H27F3N2O2/c1-34-26(22-14-7-3-8-15-22,23-16-9-4-10-17-23)24-18-11-19-32(24)31-20-25(33,27(28,29)30)21-12-5-2-6-13-21/h2-10,12-17,20,24,33H,11,18-19H2,1H3/b31-20+/t24-,25+/m0/s1
• InChIKey: HGPYRVAMUKKHHE-YJEHJVAMSA-N
• XLogP: 5.48
• TPSA: 45.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.52
LogP ≤ 5	5.48
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 (2S,3E)-1,1,1-trifluoro-3-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-2-phenylpropan-2-ol?

The IUPAC name of (2S,3E)-1,1,1-trifluoro-3-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-2-phenylpropan-2-ol (CID 10994293) is (2S,3E)-1,1,1-trifluoro-3-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-2-phenylpropan-2-ol.

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

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

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

The InChIKey is HGPYRVAMUKKHHE-YJEHJVAMSA-N. The full InChI is InChI=1S/C27H27F3N2O2/c1-34-26(22-14-7-3-8-15-22,23-16-9-4-10-17-23)24-18-11-19-32(24)31-20-25(33,27(28,29)30)21-12-5-2-6-13-21/h2-10,12-17,20,24,33H,11,18-19H2,1H3/b31-20+/t24-,25+/m0/s1.

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

(2S,3E)-1,1,1-trifluoro-3-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-2-phenylpropan-2-ol has a molecular weight of 468.52 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3E)-1,1,1-trifluoro-3-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]imino-2-phenylpropan-2-ol is sourced from PubChem (CID 10994293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).