4-[2-[[2-[3-but-3-enoxy-5-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N-hex-5-enyl-N,3-dimethylbenzamide

C35H43F3N4O5S — CID 66817796

IUPAC4-[2-[[2-[3-but-3-enoxy-5-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N-hex-5-enyl-N,3-dimethylbenzamide
SMILESC=CCCCCN(C)C(=O)c1ccc(CCS(=O)(=O)N2CCC3(CC2)N=C(c2cc(OCCC=C)cc(C(F)(F)F)c2)NC3=O)c(C)c1
InChIInChI=1S/C35H43F3N4O5S/c1-5-7-9-10-16-41(4)32(43)27-12-11-26(25(3)21-27)13-20-48(45,46)42-17-14-34(15-18-42)33(44)39-31(40-34)28-22-29(35(36,37)38)24-30(23-28)47-19-8-6-2/h5-6,11-12,21-24H,1-2,7-10,13-20H2,3-4H3,(H,39,40,44)
InChIKeyAGBXVOVSURGVKB-UHFFFAOYSA-N
MW688.81 g/mol
LogP5.68
Rot. Bonds15

About 4-[2-[[2-[3-but-3-enoxy-5-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N-hex-5-enyl-N,3-dimethylbenzamide

4-[2-[[2-[3-but-3-enoxy-5-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N-hex-5-enyl-N,3-dimethylbenzamide (PubChem CID 66817796) has the molecular formula C35H43F3N4O5S and a molecular weight of 688.81 g/mol. Its IUPAC name is 4-[2-[[2-[3-but-3-enoxy-5-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N-hex-5-enyl-N,3-dimethylbenzamide.

Molecular Properties

Compound Name4-[2-[[2-[3-but-3-enoxy-5-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N-hex-5-enyl-N,3-dimethylbenzamide
PubChem CID66817796
Molecular FormulaC35H43F3N4O5S
Molecular Weight688.81 g/mol
Exact Mass688.29
IUPAC Name4-[2-[[2-[3-but-3-enoxy-5-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N-hex-5-enyl-N,3-dimethylbenzamide
SMILESC=CCCCCN(C)C(=O)c1ccc(CCS(=O)(=O)N2CCC3(CC2)N=C(c2cc(OCCC=C)cc(C(F)(F)F)c2)NC3=O)c(C)c1
InChIInChI=1S/C35H43F3N4O5S/c1-5-7-9-10-16-41(4)32(43)27-12-11-26(25(3)21-27)13-20-48(45,46)42-17-14-34(15-18-42)33(44)39-31(40-34)28-22-29(35(36,37)38)24-30(23-28)47-19-8-6-2/h5-6,11-12,21-24H,1-2,7-10,13-20H2,3-4H3,(H,39,40,44)
InChIKeyAGBXVOVSURGVKB-UHFFFAOYSA-N
XLogP5.68
TPSA108.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.81
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[2-[[2-[3-but-3-enoxy-5-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N-hex-5-enyl-N,3-dimethylbenzamide with MolForge

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Related Compounds

4-[2-[[2-[3-but-3-enoxy-5-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,3-dimethyl-N-prop-2-enylbenzamide
CID 66818232
N-(2-hydroxyethyl)-N-[3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]acetamide
CID 66816082
8-[2-[4-[(3S)-3,4-dihydroxybutyl]-2-methylphenyl]ethylsulfonyl]-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 159031056
1-(cyanomethyl)-1-[3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]urea
CID 87166397
[(2S)-3-[N-acetyl-3-methyl-4-[2-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]anilino]-2-acetyloxypropyl] acetate
CID 66817284
8-[2-[4-[3-(2-hydroxyethyl)-2-oxoimidazolidin-1-yl]-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66815869
N-(2-amino-2-oxoethyl)-N,3,5-trimethyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide
CID 66817799
1-[3,5-dimethyl-4-[2-[[4-oxo-2-[3-(4,4,5,5,5-pentafluoropentoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea
CID 87166398
5-(hydroxymethyl)-3-[3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1,3-oxazolidin-2-one
CID 66816508
3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N-pyridin-3-ylbenzenesulfonamide
CID 66817792
N-methyl-N-[2-methyl-3-[2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]acetamide
CID 66817923
8-[2-[2-methyl-5-(4-methylpiperazine-1-carbonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66817354

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-[3-but-3-enoxy-5-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N-hex-5-enyl-N,3-dimethylbenzamide?
The IUPAC name of 4-[2-[[2-[3-but-3-enoxy-5-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N-hex-5-enyl-N,3-dimethylbenzamide (CID 66817796) is 4-[2-[[2-[3-but-3-enoxy-5-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N-hex-5-enyl-N,3-dimethylbenzamide.
What is the SMILES notation for 4-[2-[[2-[3-but-3-enoxy-5-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N-hex-5-enyl-N,3-dimethylbenzamide?
The canonical SMILES for 4-[2-[[2-[3-but-3-enoxy-5-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N-hex-5-enyl-N,3-dimethylbenzamide is C=CCCCCN(C)C(=O)c1ccc(CCS(=O)(=O)N2CCC3(CC2)N=C(c2cc(OCCC=C)cc(C(F)(F)F)c2)NC3=O)c(C)c1.
What is the InChIKey of 4-[2-[[2-[3-but-3-enoxy-5-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N-hex-5-enyl-N,3-dimethylbenzamide?
The InChIKey is AGBXVOVSURGVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43F3N4O5S/c1-5-7-9-10-16-41(4)32(43)27-12-11-26(25(3)21-27)13-20-48(45,46)42-17-14-34(15-18-42)33(44)39-31(40-34)28-22-29(35(36,37)38)24-30(23-28)47-19-8-6-2/h5-6,11-12,21-24H,1-2,7-10,13-20H2,3-4H3,(H,39,40,44).
What are the key properties of 4-[2-[[2-[3-but-3-enoxy-5-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N-hex-5-enyl-N,3-dimethylbenzamide?
4-[2-[[2-[3-but-3-enoxy-5-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N-hex-5-enyl-N,3-dimethylbenzamide has a molecular weight of 688.81 g/mol, XLogP of 5.68, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-[3-but-3-enoxy-5-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N-hex-5-enyl-N,3-dimethylbenzamide is sourced from PubChem (CID 66817796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).