(3E)-3-[(2S)-2-benzhydrylpyrrolidin-1-yl]imino-1,1,1-trifluoro-2-phenylpropan-2-ol

C26H25F3N2O — CID 177399618

About (3E)-3-[(2S)-2-benzhydrylpyrrolidin-1-yl]imino-1,1,1-trifluoro-2-phenylpropan-2-ol

(3E)-3-[(2S)-2-benzhydrylpyrrolidin-1-yl]imino-1,1,1-trifluoro-2-phenylpropan-2-ol (PubChem CID 177399618) has the molecular formula C26H25F3N2O and a molecular weight of 438.49 g/mol. Its IUPAC name is (3E)-3-[(2S)-2-benzhydrylpyrrolidin-1-yl]imino-1,1,1-trifluoro-2-phenylpropan-2-ol.

Molecular Properties

• Compound Name: (3E)-3-[(2S)-2-benzhydrylpyrrolidin-1-yl]imino-1,1,1-trifluoro-2-phenylpropan-2-ol
• PubChem CID: 177399618
• Molecular Formula: C26H25F3N2O
• Molecular Weight: 438.49 g/mol
• Exact Mass: 438.19
• IUPAC Name: (3E)-3-[(2S)-2-benzhydrylpyrrolidin-1-yl]imino-1,1,1-trifluoro-2-phenylpropan-2-ol
• SMILES: OC(/C=N/N1CCC[C@H]1C(c1ccccc1)c1ccccc1)(c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C26H25F3N2O/c27-26(28,29)25(32,22-15-8-3-9-16-22)19-30-31-18-10-17-23(31)24(20-11-4-1-5-12-20)21-13-6-2-7-14-21/h1-9,11-16,19,23-24,32H,10,17-18H2/b30-19+/t23-,25?/m0/s1
• InChIKey: TUYCGZHSTUNXTK-ZACKMLPISA-N
• XLogP: 5.72
• TPSA: 35.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.49
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(2S)-2-benzhydrylpyrrolidin-1-yl]imino-1,1,1-trifluoro-2-phenylpropan-2-ol?

The IUPAC name of (3E)-3-[(2S)-2-benzhydrylpyrrolidin-1-yl]imino-1,1,1-trifluoro-2-phenylpropan-2-ol (CID 177399618) is (3E)-3-[(2S)-2-benzhydrylpyrrolidin-1-yl]imino-1,1,1-trifluoro-2-phenylpropan-2-ol.

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

The canonical SMILES for (3E)-3-[(2S)-2-benzhydrylpyrrolidin-1-yl]imino-1,1,1-trifluoro-2-phenylpropan-2-ol is OC(/C=N/N1CCC[C@H]1C(c1ccccc1)c1ccccc1)(c1ccccc1)C(F)(F)F.

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

The InChIKey is TUYCGZHSTUNXTK-ZACKMLPISA-N. The full InChI is InChI=1S/C26H25F3N2O/c27-26(28,29)25(32,22-15-8-3-9-16-22)19-30-31-18-10-17-23(31)24(20-11-4-1-5-12-20)21-13-6-2-7-14-21/h1-9,11-16,19,23-24,32H,10,17-18H2/b30-19+/t23-,25?/m0/s1.

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

(3E)-3-[(2S)-2-benzhydrylpyrrolidin-1-yl]imino-1,1,1-trifluoro-2-phenylpropan-2-ol has a molecular weight of 438.49 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[(2S)-2-benzhydrylpyrrolidin-1-yl]imino-1,1,1-trifluoro-2-phenylpropan-2-ol is sourced from PubChem (CID 177399618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).