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

C29H31F3N2O2 — CID 145298862

IUPAC6'-oxo-4'-(4-pentylphenyl)-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile
SMILESCCCCCc1ccc(C2=C(C#N)C(=O)NC3(CCc4cc(OCCCC(F)(F)F)ccc43)C2)cc1
InChIInChI=1S/C29H31F3N2O2/c1-2-3-4-6-20-7-9-21(10-8-20)24-18-28(34-27(35)25(24)19-33)15-13-22-17-23(11-12-26(22)28)36-16-5-14-29(30,31)32/h7-12,17H,2-6,13-16,18H2,1H3,(H,34,35)
InChIKeyJHLJLIPUMGMWDW-UHFFFAOYSA-N
MW496.57 g/mol
LogP6.78
Rot. Bonds9

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

6'-oxo-4'-(4-pentylphenyl)-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile (PubChem CID 145298862) has the molecular formula C29H31F3N2O2 and a molecular weight of 496.57 g/mol. Its IUPAC name is 6'-oxo-4'-(4-pentylphenyl)-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile.

Molecular Properties

Compound Name6'-oxo-4'-(4-pentylphenyl)-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile
PubChem CID145298862
Molecular FormulaC29H31F3N2O2
Molecular Weight496.57 g/mol
Exact Mass496.23
IUPAC Name6'-oxo-4'-(4-pentylphenyl)-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile
SMILESCCCCCc1ccc(C2=C(C#N)C(=O)NC3(CCc4cc(OCCCC(F)(F)F)ccc43)C2)cc1
InChIInChI=1S/C29H31F3N2O2/c1-2-3-4-6-20-7-9-21(10-8-20)24-18-28(34-27(35)25(24)19-33)15-13-22-17-23(11-12-26(22)28)36-16-5-14-29(30,31)32/h7-12,17H,2-6,13-16,18H2,1H3,(H,34,35)
InChIKeyJHLJLIPUMGMWDW-UHFFFAOYSA-N
XLogP6.78
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.57
LogP ≤ 56.78
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-[5'-cyano-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-4'-yl]benzamide
CID 145298860
(3S)-4'-(5-azaspiro[2.4]heptan-5-yl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile
CID 145298993
3-[(3S)-4'-(4-cyclopropylphenyl)-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-yl]-4H-1,2,4-oxadiazol-5-one
CID 145298771
4-[4-(methylperoxysulfanylamino)phenyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
CID 122362840
5,5-difluoro-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile
CID 122362786
4-(6-methoxy-3-pyridinyl)-6-oxo-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentoxy)phenyl]-1,3-dihydropyridine-5-carbonitrile
CID 130206869
N-[(3S)-4'-benzyl-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,8'-3,4,7,9-tetrahydro-2H-pyrido[4,3-b]azepine]-5'-yl]-2-methylsulfonylacetamide
CID 175624780
2-methylsulfonyl-N-[(3R)-4'-oxo-2'-(4,4,4-trifluorobutyl)-6-(2,2,2-trifluoroethoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide
CID 155115643
4-[4-(1-hydroxyethyl)phenyl]-6-oxo-2-[2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]-2,3-dihydro-1H-pyridine-5-carbonitrile
CID 145298901
2-methylsulfonyl-N-[(3S)-2'-(4-methylsulfonylphenyl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]acetamide
CID 155115834
1-ethyl-4-[4-(4,4,4-trifluorobutoxy)phenyl]benzene
CID 18335308
N-[(4S)-2'-(2-cyclopropylethyl)-4'-oxo-7-(4,4,4-trifluorobutoxy)spiro[2,3-dihydro-1H-naphthalene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-3,3,3-trifluoropropanamide
CID 155115823

Frequently Asked Questions

What is the IUPAC name of 6'-oxo-4'-(4-pentylphenyl)-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile?
The IUPAC name of 6'-oxo-4'-(4-pentylphenyl)-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile (CID 145298862) is 6'-oxo-4'-(4-pentylphenyl)-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile.
What is the SMILES notation for 6'-oxo-4'-(4-pentylphenyl)-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile?
The canonical SMILES for 6'-oxo-4'-(4-pentylphenyl)-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile is CCCCCc1ccc(C2=C(C#N)C(=O)NC3(CCc4cc(OCCCC(F)(F)F)ccc43)C2)cc1.
What is the InChIKey of 6'-oxo-4'-(4-pentylphenyl)-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile?
The InChIKey is JHLJLIPUMGMWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N2O2/c1-2-3-4-6-20-7-9-21(10-8-20)24-18-28(34-27(35)25(24)19-33)15-13-22-17-23(11-12-26(22)28)36-16-5-14-29(30,31)32/h7-12,17H,2-6,13-16,18H2,1H3,(H,34,35).
What are the key properties of 6'-oxo-4'-(4-pentylphenyl)-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile?
6'-oxo-4'-(4-pentylphenyl)-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile has a molecular weight of 496.57 g/mol, XLogP of 6.78, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-oxo-4'-(4-pentylphenyl)-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile is sourced from PubChem (CID 145298862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).