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

C27H25F3N2O3 — CID 145298675

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

4'-(4-cyclopropyloxyphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile (PubChem CID 145298675) has the molecular formula C27H25F3N2O3 and a molecular weight of 482.50 g/mol. Its IUPAC name is 4'-(4-cyclopropyloxyphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile.

Molecular Properties

• Compound Name: 4'-(4-cyclopropyloxyphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile
• PubChem CID: 145298675
• Molecular Formula: C27H25F3N2O3
• Molecular Weight: 482.50 g/mol
• Exact Mass: 482.18
• IUPAC Name: 4'-(4-cyclopropyloxyphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile
• SMILES: N#CC1=C(c2ccc(OC3CC3)cc2)CC2(CCc3cc(OCCCC(F)(F)F)ccc32)NC1=O
• InChI: InChI=1S/C27H25F3N2O3/c28-27(29,30)11-1-13-34-21-8-9-24-18(14-21)10-12-26(24)15-22(23(16-31)25(33)32-26)17-2-4-19(5-3-17)35-20-6-7-20/h2-5,8-9,14,20H,1,6-7,10-13,15H2,(H,32,33)
• InChIKey: VPLLFSKVDVVHQX-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 71.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.50
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4'-(4-cyclopropyloxyphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile (CID 145298675) is 4'-(4-cyclopropyloxyphenyl)-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-cyclopropyloxyphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile?

The canonical SMILES for 4'-(4-cyclopropyloxyphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile is N#CC1=C(c2ccc(OC3CC3)cc2)CC2(CCc3cc(OCCCC(F)(F)F)ccc32)NC1=O.

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

The InChIKey is VPLLFSKVDVVHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O3/c28-27(29,30)11-1-13-34-21-8-9-24-18(14-21)10-12-26(24)15-22(23(16-31)25(33)32-26)17-2-4-19(5-3-17)35-20-6-7-20/h2-5,8-9,14,20H,1,6-7,10-13,15H2,(H,32,33).

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

4'-(4-cyclopropyloxyphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile has a molecular weight of 482.50 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4'-(4-cyclopropyloxyphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile is sourced from PubChem (CID 145298675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).