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

C28H22F9N3O2 — CID 91517028

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

(5R)-5-[3-(2,2,2-trifluoroethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylimino]pyrrolidin-2-one (PubChem CID 91517028) has the molecular formula C28H22F9N3O2 and a molecular weight of 603.49 g/mol. Its IUPAC name is (5R)-5-[3-(2,2,2-trifluoroethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylimino]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5R)-5-[3-(2,2,2-trifluoroethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylimino]pyrrolidin-2-one
• PubChem CID: 91517028
• Molecular Formula: C28H22F9N3O2
• Molecular Weight: 603.49 g/mol
• Exact Mass: 603.16
• IUPAC Name: (5R)-5-[3-(2,2,2-trifluoroethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylimino]pyrrolidin-2-one
• SMILES: CC(C)(/N=C1\C[C@H](c2cccc(OCC(F)(F)F)c2)N(c2ccc(C(F)(F)F)cc2)C1=O)c1ccc(C(F)(F)F)nc1
• InChI: InChI=1S/C28H22F9N3O2/c1-25(2,18-8-11-23(38-14-18)28(35,36)37)39-21-13-22(16-4-3-5-20(12-16)42-15-26(29,30)31)40(24(21)41)19-9-6-17(7-10-19)27(32,33)34/h3-12,14,22H,13,15H2,1-2H3/b39-21+/t22-/m1/s1
• InChIKey: QPGLWXHDNUDCFM-WKVZXWMZSA-N
• XLogP: 7.91
• TPSA: 54.79 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.49
LogP ≤ 5	7.91
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-[3-(2,2,2-trifluoroethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylimino]pyrrolidin-2-one?

The IUPAC name of (5R)-5-[3-(2,2,2-trifluoroethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylimino]pyrrolidin-2-one (CID 91517028) is (5R)-5-[3-(2,2,2-trifluoroethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylimino]pyrrolidin-2-one.

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

The canonical SMILES for (5R)-5-[3-(2,2,2-trifluoroethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylimino]pyrrolidin-2-one is CC(C)(/N=C1\C[C@H](c2cccc(OCC(F)(F)F)c2)N(c2ccc(C(F)(F)F)cc2)C1=O)c1ccc(C(F)(F)F)nc1.

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

The InChIKey is QPGLWXHDNUDCFM-WKVZXWMZSA-N. The full InChI is InChI=1S/C28H22F9N3O2/c1-25(2,18-8-11-23(38-14-18)28(35,36)37)39-21-13-22(16-4-3-5-20(12-16)42-15-26(29,30)31)40(24(21)41)19-9-6-17(7-10-19)27(32,33)34/h3-12,14,22H,13,15H2,1-2H3/b39-21+/t22-/m1/s1.

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

(5R)-5-[3-(2,2,2-trifluoroethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylimino]pyrrolidin-2-one has a molecular weight of 603.49 g/mol, XLogP of 7.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[3-(2,2,2-trifluoroethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylimino]pyrrolidin-2-one is sourced from PubChem (CID 91517028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).