(5R)-5-phenyl-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylimino]pyrrolidin-2-one

C26H21F6N3O2 — CID 123798312

About (5R)-5-phenyl-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylimino]pyrrolidin-2-one

(5R)-5-phenyl-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylimino]pyrrolidin-2-one (PubChem CID 123798312) has the molecular formula C26H21F6N3O2 and a molecular weight of 521.46 g/mol. Its IUPAC name is (5R)-5-phenyl-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylimino]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5R)-5-phenyl-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylimino]pyrrolidin-2-one
• PubChem CID: 123798312
• Molecular Formula: C26H21F6N3O2
• Molecular Weight: 521.46 g/mol
• Exact Mass: 521.15
• IUPAC Name: (5R)-5-phenyl-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylimino]pyrrolidin-2-one
• SMILES: CC(C)(/N=C1\C[C@H](c2ccccc2)N(c2ccc(OC(F)(F)F)cc2)C1=O)c1ccc(C(F)(F)F)nc1
• InChI: InChI=1S/C26H21F6N3O2/c1-24(2,17-8-13-22(33-15-17)25(27,28)29)34-20-14-21(16-6-4-3-5-7-16)35(23(20)36)18-9-11-19(12-10-18)37-26(30,31)32/h3-13,15,21H,14H2,1-2H3/b34-20+/t21-/m1/s1
• InChIKey: ICYQMTPLURNXOX-IDBQEEKWSA-N
• XLogP: 6.85
• TPSA: 54.79 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.46
LogP ≤ 5	6.85
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 (5R)-5-phenyl-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylimino]pyrrolidin-2-one?

The IUPAC name of (5R)-5-phenyl-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylimino]pyrrolidin-2-one (CID 123798312) is (5R)-5-phenyl-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylimino]pyrrolidin-2-one.

What is the SMILES notation for (5R)-5-phenyl-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylimino]pyrrolidin-2-one?

The canonical SMILES for (5R)-5-phenyl-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylimino]pyrrolidin-2-one is CC(C)(/N=C1\C[C@H](c2ccccc2)N(c2ccc(OC(F)(F)F)cc2)C1=O)c1ccc(C(F)(F)F)nc1.

What is the InChIKey of (5R)-5-phenyl-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylimino]pyrrolidin-2-one?

The InChIKey is ICYQMTPLURNXOX-IDBQEEKWSA-N. The full InChI is InChI=1S/C26H21F6N3O2/c1-24(2,17-8-13-22(33-15-17)25(27,28)29)34-20-14-21(16-6-4-3-5-7-16)35(23(20)36)18-9-11-19(12-10-18)37-26(30,31)32/h3-13,15,21H,14H2,1-2H3/b34-20+/t21-/m1/s1.

What are the key properties of (5R)-5-phenyl-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylimino]pyrrolidin-2-one?

(5R)-5-phenyl-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylimino]pyrrolidin-2-one has a molecular weight of 521.46 g/mol, XLogP of 6.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-phenyl-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylimino]pyrrolidin-2-one is sourced from PubChem (CID 123798312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).