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

C25H23F3N2O2 — CID 145298735

IUPAC(3S)-4'-(4-methylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile
SMILESCc1ccc(C2=C(C#N)C(=O)N[C@@]3(CCc4cc(OCCCC(F)(F)F)ccc43)C2)cc1
InChIInChI=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-/m0/s1
InChIKeyITEDJHZJYWSIOW-DEOSSOPVSA-N
MW440.47 g/mol
LogP5.36
Rot. Bonds5

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

(3S)-4'-(4-methylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile (PubChem CID 145298735) has the molecular formula C25H23F3N2O2 and a molecular weight of 440.47 g/mol. Its IUPAC name is (3S)-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(3S)-4'-(4-methylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile
PubChem CID145298735
Molecular FormulaC25H23F3N2O2
Molecular Weight440.47 g/mol
Exact Mass440.17
IUPAC Name(3S)-4'-(4-methylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile
SMILESCc1ccc(C2=C(C#N)C(=O)N[C@@]3(CCc4cc(OCCCC(F)(F)F)ccc43)C2)cc1
InChIInChI=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-/m0/s1
InChIKeyITEDJHZJYWSIOW-DEOSSOPVSA-N
XLogP5.36
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.47
LogP ≤ 55.36
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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Frequently Asked Questions

What is the IUPAC name of (3S)-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 (3S)-4'-(4-methylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile (CID 145298735) is (3S)-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 (3S)-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 (3S)-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 (3S)-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-DEOSSOPVSA-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-/m0/s1.
What are the key properties of (3S)-4'-(4-methylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile?
(3S)-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 (3S)-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 145298735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).