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

C26H20ClF6N3O2 — CID 90872710

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

5-(3-chlorophenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylimino]pyrrolidin-2-one (PubChem CID 90872710) has the molecular formula C26H20ClF6N3O2 and a molecular weight of 555.91 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylimino]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 5-(3-chlorophenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylimino]pyrrolidin-2-one
• PubChem CID: 90872710
• Molecular Formula: C26H20ClF6N3O2
• Molecular Weight: 555.91 g/mol
• Exact Mass: 555.11
• IUPAC Name: 5-(3-chlorophenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylimino]pyrrolidin-2-one
• SMILES: CC(C)(/N=C1\CC(c2cccc(Cl)c2)N(c2ccc(OC(F)(F)F)cc2)C1=O)c1ccc(C(F)(F)F)nc1
• InChI: InChI=1S/C26H20ClF6N3O2/c1-24(2,16-6-11-22(34-14-16)25(28,29)30)35-20-13-21(15-4-3-5-17(27)12-15)36(23(20)37)18-7-9-19(10-8-18)38-26(31,32)33/h3-12,14,21H,13H2,1-2H3/b35-20+
• InChIKey: VTWBTADBGPCMIF-JEPNHJGPSA-N
• XLogP: 7.51
• TPSA: 54.79 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.91
LogP ≤ 5	7.51
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 5-(3-chlorophenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylimino]pyrrolidin-2-one?

The IUPAC name of 5-(3-chlorophenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylimino]pyrrolidin-2-one (CID 90872710) is 5-(3-chlorophenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylimino]pyrrolidin-2-one.

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

The canonical SMILES for 5-(3-chlorophenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylimino]pyrrolidin-2-one is CC(C)(/N=C1\CC(c2cccc(Cl)c2)N(c2ccc(OC(F)(F)F)cc2)C1=O)c1ccc(C(F)(F)F)nc1.

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

The InChIKey is VTWBTADBGPCMIF-JEPNHJGPSA-N. The full InChI is InChI=1S/C26H20ClF6N3O2/c1-24(2,16-6-11-22(34-14-16)25(28,29)30)35-20-13-21(15-4-3-5-17(27)12-15)36(23(20)37)18-7-9-19(10-8-18)38-26(31,32)33/h3-12,14,21H,13H2,1-2H3/b35-20+.

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

5-(3-chlorophenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylimino]pyrrolidin-2-one has a molecular weight of 555.91 g/mol, XLogP of 7.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-chlorophenyl)-1-[4-(trifluoromethoxy)phenyl]-3-[2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ylimino]pyrrolidin-2-one is sourced from PubChem (CID 90872710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).