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

C32H37F3N4O5S — CID 66818232

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,3-dimethyl-N-prop-2-enylbenzamide
SMILESC=CCCOc1cc(C2=NC3(CCN(S(=O)(=O)CCc4ccc(C(=O)N(C)CC=C)cc4C)CC3)C(=O)N2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H37F3N4O5S/c1-5-7-16-44-27-20-25(19-26(21-27)32(33,34)35)28-36-30(41)31(37-28)11-14-39(15-12-31)45(42,43)17-10-23-8-9-24(18-22(23)3)29(40)38(4)13-6-2/h5-6,8-9,18-21H,1-2,7,10-17H2,3-4H3,(H,36,37,41)
InChIKeyMNEYSPPIEPXJPJ-UHFFFAOYSA-N
MW646.73 g/mol
LogP4.51
Rot. Bonds12

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,3-dimethyl-N-prop-2-enylbenzamide

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 (PubChem CID 66818232) has the molecular formula C32H37F3N4O5S and a molecular weight of 646.73 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,3-dimethyl-N-prop-2-enylbenzamide.

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,3-dimethyl-N-prop-2-enylbenzamide
PubChem CID66818232
Molecular FormulaC32H37F3N4O5S
Molecular Weight646.73 g/mol
Exact Mass646.24
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,3-dimethyl-N-prop-2-enylbenzamide
SMILESC=CCCOc1cc(C2=NC3(CCN(S(=O)(=O)CCc4ccc(C(=O)N(C)CC=C)cc4C)CC3)C(=O)N2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H37F3N4O5S/c1-5-7-16-44-27-20-25(19-26(21-27)32(33,34)35)28-36-30(41)31(37-28)11-14-39(15-12-31)45(42,43)17-10-23-8-9-24(18-22(23)3)29(40)38(4)13-6-2/h5-6,8-9,18-21H,1-2,7,10-17H2,3-4H3,(H,36,37,41)
InChIKeyMNEYSPPIEPXJPJ-UHFFFAOYSA-N
XLogP4.51
TPSA108.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.73
LogP ≤ 54.51
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,3-dimethyl-N-prop-2-enylbenzamide 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-hex-5-enyl-N,3-dimethylbenzamide
CID 66817796
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
4-[2-[[2-[cyclohexyl(methyl)amino]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,N,3-trimethylbenzamide
CID 66816663
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
8-[2-[4-[(2R)-2,3-dihydroxypropoxy]-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66815967
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
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
4-[2-[[2-(2,3-dimethylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,3-dimethylbenzamide
CID 66827361
8-[2-[2-methyl-4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 149339522

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,3-dimethyl-N-prop-2-enylbenzamide?
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,3-dimethyl-N-prop-2-enylbenzamide (CID 66818232) 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,3-dimethyl-N-prop-2-enylbenzamide.
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,3-dimethyl-N-prop-2-enylbenzamide?
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,3-dimethyl-N-prop-2-enylbenzamide is C=CCCOc1cc(C2=NC3(CCN(S(=O)(=O)CCc4ccc(C(=O)N(C)CC=C)cc4C)CC3)C(=O)N2)cc(C(F)(F)F)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,3-dimethyl-N-prop-2-enylbenzamide?
The InChIKey is MNEYSPPIEPXJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N4O5S/c1-5-7-16-44-27-20-25(19-26(21-27)32(33,34)35)28-36-30(41)31(37-28)11-14-39(15-12-31)45(42,43)17-10-23-8-9-24(18-22(23)3)29(40)38(4)13-6-2/h5-6,8-9,18-21H,1-2,7,10-17H2,3-4H3,(H,36,37,41).
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,3-dimethyl-N-prop-2-enylbenzamide?
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 has a molecular weight of 646.73 g/mol, XLogP of 4.51, 12 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,3-dimethyl-N-prop-2-enylbenzamide is sourced from PubChem (CID 66818232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).