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

C27H25F3N2O2 — CID 145298702

IUPAC4'-(4-cyclopropylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile
SMILESN#CC1=C(c2ccc(C3CC3)cc2)CC2(CCc3cc(OCCCC(F)(F)F)ccc32)NC1=O
InChIInChI=1S/C27H25F3N2O2/c28-27(29,30)11-1-13-34-21-8-9-24-20(14-21)10-12-26(24)15-22(23(16-31)25(33)32-26)19-6-4-18(5-7-19)17-2-3-17/h4-9,14,17H,1-3,10-13,15H2,(H,32,33)
InChIKeyWKMCVGRISAYHOR-UHFFFAOYSA-N
MW466.50 g/mol
LogP5.92
Rot. Bonds6

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

4'-(4-cyclopropylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile (PubChem CID 145298702) has the molecular formula C27H25F3N2O2 and a molecular weight of 466.50 g/mol. Its IUPAC name is 4'-(4-cyclopropylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile.

Molecular Properties

Compound Name4'-(4-cyclopropylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile
PubChem CID145298702
Molecular FormulaC27H25F3N2O2
Molecular Weight466.50 g/mol
Exact Mass466.19
IUPAC Name4'-(4-cyclopropylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile
SMILESN#CC1=C(c2ccc(C3CC3)cc2)CC2(CCc3cc(OCCCC(F)(F)F)ccc32)NC1=O
InChIInChI=1S/C27H25F3N2O2/c28-27(29,30)11-1-13-34-21-8-9-24-20(14-21)10-12-26(24)15-22(23(16-31)25(33)32-26)19-6-4-18(5-7-19)17-2-3-17/h4-9,14,17H,1-3,10-13,15H2,(H,32,33)
InChIKeyWKMCVGRISAYHOR-UHFFFAOYSA-N
XLogP5.92
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.50
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(Difluoromethoxy)phenyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
CID 78121022
4-(4-Methylphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
CID 78121060
4-(4-Methylphenyl)-6-oxo-2-(trifluoromethyl)-2-[4-(3,3,3-trifluoropropoxy)phenyl]-1,3-dihydropyridine-5-carbonitrile
CID 78121061
2-(4-Butoxyphenyl)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
CID 89599410
2-(4-Methoxyphenyl)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
CID 122362689
4-(4-Methylphenyl)-6-oxo-2-[4-(3-phenylpropoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
CID 122362693
2-[4-(3-Methylbutoxy)phenyl]-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
CID 122362695
4-(4-Methylphenyl)-6-oxo-2-(4-phenoxyphenyl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
CID 122362702
4-(4-Methoxyphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
CID 122362720
4-(4-Cyanophenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
CID 122362721
4-(4-Fluorophenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
CID 122362722
6-Oxo-4-phenyl-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
CID 122362726

Frequently Asked Questions

What is the IUPAC name of 4'-(4-cyclopropylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile?
The IUPAC name of 4'-(4-cyclopropylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile (CID 145298702) is 4'-(4-cyclopropylphenyl)-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-cyclopropylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile?
The canonical SMILES for 4'-(4-cyclopropylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile is N#CC1=C(c2ccc(C3CC3)cc2)CC2(CCc3cc(OCCCC(F)(F)F)ccc32)NC1=O.
What is the InChIKey of 4'-(4-cyclopropylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile?
The InChIKey is WKMCVGRISAYHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O2/c28-27(29,30)11-1-13-34-21-8-9-24-20(14-21)10-12-26(24)15-22(23(16-31)25(33)32-26)19-6-4-18(5-7-19)17-2-3-17/h4-9,14,17H,1-3,10-13,15H2,(H,32,33).
What are the key properties of 4'-(4-cyclopropylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile?
4'-(4-cyclopropylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile has a molecular weight of 466.50 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-(4-cyclopropylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile is sourced from PubChem (CID 145298702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).