4-[5'-cyano-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-4'-yl]benzamide

C25H22F3N3O3 — CID 145298860

IUPAC4-[5'-cyano-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-4'-yl]benzamide
SMILESN#CC1=C(c2ccc(C(N)=O)cc2)CC2(CCc3cc(OCCCC(F)(F)F)ccc32)NC1=O
InChIInChI=1S/C25H22F3N3O3/c26-25(27,28)9-1-11-34-18-6-7-21-17(12-18)8-10-24(21)13-19(20(14-29)23(33)31-24)15-2-4-16(5-3-15)22(30)32/h2-7,12H,1,8-11,13H2,(H2,30,32)(H,31,33)
InChIKeyNIAXQVJLSZDCSQ-UHFFFAOYSA-N
MW469.46 g/mol
LogP4.15
Rot. Bonds6

About 4-[5'-cyano-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-4'-yl]benzamide

4-[5'-cyano-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-4'-yl]benzamide (PubChem CID 145298860) has the molecular formula C25H22F3N3O3 and a molecular weight of 469.46 g/mol. Its IUPAC name is 4-[5'-cyano-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-4'-yl]benzamide.

Molecular Properties

Compound Name4-[5'-cyano-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-4'-yl]benzamide
PubChem CID145298860
Molecular FormulaC25H22F3N3O3
Molecular Weight469.46 g/mol
Exact Mass469.16
IUPAC Name4-[5'-cyano-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-4'-yl]benzamide
SMILESN#CC1=C(c2ccc(C(N)=O)cc2)CC2(CCc3cc(OCCCC(F)(F)F)ccc32)NC1=O
InChIInChI=1S/C25H22F3N3O3/c26-25(27,28)9-1-11-34-18-6-7-21-17(12-18)8-10-24(21)13-19(20(14-29)23(33)31-24)15-2-4-16(5-3-15)22(30)32/h2-7,12H,1,8-11,13H2,(H2,30,32)(H,31,33)
InChIKeyNIAXQVJLSZDCSQ-UHFFFAOYSA-N
XLogP4.15
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[5'-cyano-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-4'-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6'-oxo-4'-(4-pentylphenyl)-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-5'-carbonitrile
CID 145298862
(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-(4,4,4-trifluorobutoxy)benzamide
CID 169016567
(2S)-4-(4-methylphenyl)-6-oxo-2-(trifluoromethyl)-2-[4-(3,3,3-trifluoropropoxy)phenyl]-1,3-dihydropyridine-5-carbonitrile
CID 71582675
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
4-[4-(methylperoxysulfanylamino)phenyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
CID 122362840
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
N-[(3S)-2'-(2-cyclopropylethyl)-4'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 155115554
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
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
4-(6-methoxy-3-pyridinyl)-6-oxo-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentoxy)phenyl]-1,3-dihydropyridine-5-carbonitrile
CID 130206869

Frequently Asked Questions

What is the IUPAC name of 4-[5'-cyano-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-4'-yl]benzamide?
The IUPAC name of 4-[5'-cyano-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-4'-yl]benzamide (CID 145298860) is 4-[5'-cyano-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-4'-yl]benzamide.
What is the SMILES notation for 4-[5'-cyano-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-4'-yl]benzamide?
The canonical SMILES for 4-[5'-cyano-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-4'-yl]benzamide is N#CC1=C(c2ccc(C(N)=O)cc2)CC2(CCc3cc(OCCCC(F)(F)F)ccc32)NC1=O.
What is the InChIKey of 4-[5'-cyano-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-4'-yl]benzamide?
The InChIKey is NIAXQVJLSZDCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O3/c26-25(27,28)9-1-11-34-18-6-7-21-17(12-18)8-10-24(21)13-19(20(14-29)23(33)31-24)15-2-4-16(5-3-15)22(30)32/h2-7,12H,1,8-11,13H2,(H2,30,32)(H,31,33).
What are the key properties of 4-[5'-cyano-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-4'-yl]benzamide?
4-[5'-cyano-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-4'-yl]benzamide has a molecular weight of 469.46 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5'-cyano-6'-oxo-6-(4,4,4-trifluorobutoxy)spiro[1,2-dihydroindene-3,2'-1,3-dihydropyridine]-4'-yl]benzamide is sourced from PubChem (CID 145298860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).