(2R)-1,1,1-trifluoro-2-[(E)-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]iminomethyl]nonan-2-ol

C28H37F3N2O2 — CID 177448133

About (2R)-1,1,1-trifluoro-2-[(E)-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]iminomethyl]nonan-2-ol

(2R)-1,1,1-trifluoro-2-[(E)-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]iminomethyl]nonan-2-ol (PubChem CID 177448133) has the molecular formula C28H37F3N2O2 and a molecular weight of 490.61 g/mol. Its IUPAC name is (2R)-1,1,1-trifluoro-2-[(E)-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]iminomethyl]nonan-2-ol.

Molecular Properties

• Compound Name: (2R)-1,1,1-trifluoro-2-[(E)-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]iminomethyl]nonan-2-ol
• PubChem CID: 177448133
• Molecular Formula: C28H37F3N2O2
• Molecular Weight: 490.61 g/mol
• Exact Mass: 490.28
• IUPAC Name: (2R)-1,1,1-trifluoro-2-[(E)-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]iminomethyl]nonan-2-ol
• SMILES: CCCCCCC[C@@](O)(/C=N/N1CCC[C@H]1C(OC)(c1ccccc1)c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C28H37F3N2O2/c1-3-4-5-6-13-20-26(34,28(29,30)31)22-32-33-21-14-19-25(33)27(35-2,23-15-9-7-10-16-23)24-17-11-8-12-18-24/h7-12,15-18,22,25,34H,3-6,13-14,19-21H2,1-2H3/b32-22+/t25-,26+/m0/s1
• InChIKey: FGFMQMVYHORQHD-PNIXLQARSA-N
• XLogP: 6.68
• TPSA: 45.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.61
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1,1,1-trifluoro-2-[(E)-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]iminomethyl]nonan-2-ol?

The IUPAC name of (2R)-1,1,1-trifluoro-2-[(E)-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]iminomethyl]nonan-2-ol (CID 177448133) is (2R)-1,1,1-trifluoro-2-[(E)-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]iminomethyl]nonan-2-ol.

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

The canonical SMILES for (2R)-1,1,1-trifluoro-2-[(E)-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]iminomethyl]nonan-2-ol is CCCCCCC[C@@](O)(/C=N/N1CCC[C@H]1C(OC)(c1ccccc1)c1ccccc1)C(F)(F)F.

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

The InChIKey is FGFMQMVYHORQHD-PNIXLQARSA-N. The full InChI is InChI=1S/C28H37F3N2O2/c1-3-4-5-6-13-20-26(34,28(29,30)31)22-32-33-21-14-19-25(33)27(35-2,23-15-9-7-10-16-23)24-17-11-8-12-18-24/h7-12,15-18,22,25,34H,3-6,13-14,19-21H2,1-2H3/b32-22+/t25-,26+/m0/s1.

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

(2R)-1,1,1-trifluoro-2-[(E)-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]iminomethyl]nonan-2-ol has a molecular weight of 490.61 g/mol, XLogP of 6.68, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1,1,1-trifluoro-2-[(E)-[(2S)-2-[methoxy(diphenyl)methyl]pyrrolidin-1-yl]iminomethyl]nonan-2-ol is sourced from PubChem (CID 177448133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).