(3R)-4'-(4-methylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile

C25H23F3N2O2 — CID 145298698

About (3R)-4'-(4-methylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile

(3R)-4'-(4-methylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile (PubChem CID 145298698) has the molecular formula C25H23F3N2O2 and a molecular weight of 440.47 g/mol. Its IUPAC name is (3R)-4'-(4-methylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile.

Molecular Properties

• Compound Name: (3R)-4'-(4-methylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile
• PubChem CID: 145298698
• Molecular Formula: C25H23F3N2O2
• Molecular Weight: 440.47 g/mol
• Exact Mass: 440.17
• IUPAC Name: (3R)-4'-(4-methylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile
• SMILES: Cc1ccc(C2=C(C#N)C(=O)N[C@]3(CCc4cc(OCCCC(F)(F)F)ccc43)C2)cc1
• InChI: InChI=1S/C25H23F3N2O2/c1-16-3-5-17(6-4-16)20-14-24(30-23(31)21(20)15-29)11-9-18-13-19(7-8-22(18)24)32-12-2-10-25(26,27)28/h3-8,13H,2,9-12,14H2,1H3,(H,30,31)/t24-/m1/s1
• InChIKey: ITEDJHZJYWSIOW-XMMPIXPASA-N
• XLogP: 5.36
• TPSA: 62.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.47
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-4'-(4-methylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile?

The IUPAC name of (3R)-4'-(4-methylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile (CID 145298698) is (3R)-4'-(4-methylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile.

What is the SMILES notation for (3R)-4'-(4-methylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile?

The canonical SMILES for (3R)-4'-(4-methylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile is Cc1ccc(C2=C(C#N)C(=O)N[C@]3(CCc4cc(OCCCC(F)(F)F)ccc43)C2)cc1.

What is the InChIKey of (3R)-4'-(4-methylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile?

The InChIKey is ITEDJHZJYWSIOW-XMMPIXPASA-N. The full InChI is InChI=1S/C25H23F3N2O2/c1-16-3-5-17(6-4-16)20-14-24(30-23(31)21(20)15-29)11-9-18-13-19(7-8-22(18)24)32-12-2-10-25(26,27)28/h3-8,13H,2,9-12,14H2,1H3,(H,30,31)/t24-/m1/s1.

What are the key properties of (3R)-4'-(4-methylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile?

(3R)-4'-(4-methylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile has a molecular weight of 440.47 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4'-(4-methylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile is sourced from PubChem (CID 145298698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).