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

C26H26F3N3O2 — CID 145298665

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

4'-[4-(dimethylamino)phenyl]-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile (PubChem CID 145298665) has the molecular formula C26H26F3N3O2 and a molecular weight of 469.51 g/mol. Its IUPAC name is 4'-[4-(dimethylamino)phenyl]-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile.

Molecular Properties

• Compound Name: 4'-[4-(dimethylamino)phenyl]-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile
• PubChem CID: 145298665
• Molecular Formula: C26H26F3N3O2
• Molecular Weight: 469.51 g/mol
• Exact Mass: 469.20
• IUPAC Name: 4'-[4-(dimethylamino)phenyl]-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile
• SMILES: CN(C)c1ccc(C2=C(C#N)C(=O)NC3(CCc4cc(OCCCC(F)(F)F)ccc43)C2)cc1
• InChI: InChI=1S/C26H26F3N3O2/c1-32(2)19-6-4-17(5-7-19)21-15-25(31-24(33)22(21)16-30)12-10-18-14-20(8-9-23(18)25)34-13-3-11-26(27,28)29/h4-9,14H,3,10-13,15H2,1-2H3,(H,31,33)
• InChIKey: PZCBORJMWPMISN-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 65.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.51
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4'-[4-(dimethylamino)phenyl]-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile (CID 145298665) is 4'-[4-(dimethylamino)phenyl]-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile.

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

The canonical SMILES for 4'-[4-(dimethylamino)phenyl]-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile is CN(C)c1ccc(C2=C(C#N)C(=O)NC3(CCc4cc(OCCCC(F)(F)F)ccc43)C2)cc1.

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

The InChIKey is PZCBORJMWPMISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O2/c1-32(2)19-6-4-17(5-7-19)21-15-25(31-24(33)22(21)16-30)12-10-18-14-20(8-9-23(18)25)34-13-3-11-26(27,28)29/h4-9,14H,3,10-13,15H2,1-2H3,(H,31,33).

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

4'-[4-(dimethylamino)phenyl]-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile has a molecular weight of 469.51 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4'-[4-(dimethylamino)phenyl]-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile is sourced from PubChem (CID 145298665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).