3-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1,3,7-triazacycloundecane-2,11-dione

C32H39F3N6O6S — CID 144644706

IUPAC3-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1,3,7-triazacycloundecane-2,11-dione
SMILESCc1cc(N2CCCNCCCC(=O)NC2=O)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(c1ccc(OC(F)(F)F)cc1)NC2=O
InChIInChI=1S/C32H39F3N6O6S/c1-21-19-24(41-15-4-14-36-13-3-5-27(42)37-30(41)44)20-22(2)26(21)10-18-48(45,46)40-16-11-31(12-17-40)29(43)38-28(39-31)23-6-8-25(9-7-23)47-32(33,34)35/h6-9,19-20,36H,3-5,10-18H2,1-2H3,(H,37,42,44)(H,38,39,43)
InChIKeyGRUQIGPZYQRZOU-UHFFFAOYSA-N
MW692.76 g/mol
LogP3.30
Rot. Bonds7

About 3-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1,3,7-triazacycloundecane-2,11-dione

3-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1,3,7-triazacycloundecane-2,11-dione (PubChem CID 144644706) has the molecular formula C32H39F3N6O6S and a molecular weight of 692.76 g/mol. Its IUPAC name is 3-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1,3,7-triazacycloundecane-2,11-dione.

Molecular Properties

Compound Name3-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1,3,7-triazacycloundecane-2,11-dione
PubChem CID144644706
Molecular FormulaC32H39F3N6O6S
Molecular Weight692.76 g/mol
Exact Mass692.26
IUPAC Name3-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1,3,7-triazacycloundecane-2,11-dione
SMILESCc1cc(N2CCCNCCCC(=O)NC2=O)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(c1ccc(OC(F)(F)F)cc1)NC2=O
InChIInChI=1S/C32H39F3N6O6S/c1-21-19-24(41-15-4-14-36-13-3-5-27(42)37-30(41)44)20-22(2)26(21)10-18-48(45,46)40-16-11-31(12-17-40)29(43)38-28(39-31)23-6-8-25(9-7-23)47-32(33,34)35/h6-9,19-20,36H,3-5,10-18H2,1-2H3,(H,37,42,44)(H,38,39,43)
InChIKeyGRUQIGPZYQRZOU-UHFFFAOYSA-N
XLogP3.30
TPSA149.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.76
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1,3,7-triazacycloundecane-2,11-dione with MolForge

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Related Compounds

tert-butyl 1-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 90224868
4-[4-[2-[[4-hydroxy-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-4,6-diazaspiro[2.4]heptan-7-one
CID 144975542
2-[4-fluoro-3-(trifluoromethoxy)phenyl]-8-[2-[4-(4-hydroxypiperidine-1-carbonyl)-2,6-dimethylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66817888
1-[4-[2-[[2-(4-hydroxyphenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 137014816
8-[2-[5-(3,4-dihydroxybutoxy)-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66815924
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
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
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
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
8-[2-[2-methyl-4-(pyridin-4-ylmethylsulfonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 159170183
2-[3,4-bis(fluoromethoxy)phenyl]-8-[2-[4-(4-hydroxypiperidine-1-carbonyl)-2,6-dimethylphenyl]ethylsulfonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 163854002
8-[2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenylsulfonyl]-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66817311

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1,3,7-triazacycloundecane-2,11-dione?
The IUPAC name of 3-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1,3,7-triazacycloundecane-2,11-dione (CID 144644706) is 3-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1,3,7-triazacycloundecane-2,11-dione.
What is the SMILES notation for 3-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1,3,7-triazacycloundecane-2,11-dione?
The canonical SMILES for 3-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1,3,7-triazacycloundecane-2,11-dione is Cc1cc(N2CCCNCCCC(=O)NC2=O)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(c1ccc(OC(F)(F)F)cc1)NC2=O.
What is the InChIKey of 3-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1,3,7-triazacycloundecane-2,11-dione?
The InChIKey is GRUQIGPZYQRZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3N6O6S/c1-21-19-24(41-15-4-14-36-13-3-5-27(42)37-30(41)44)20-22(2)26(21)10-18-48(45,46)40-16-11-31(12-17-40)29(43)38-28(39-31)23-6-8-25(9-7-23)47-32(33,34)35/h6-9,19-20,36H,3-5,10-18H2,1-2H3,(H,37,42,44)(H,38,39,43).
What are the key properties of 3-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1,3,7-triazacycloundecane-2,11-dione?
3-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1,3,7-triazacycloundecane-2,11-dione has a molecular weight of 692.76 g/mol, XLogP of 3.30, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1,3,7-triazacycloundecane-2,11-dione is sourced from PubChem (CID 144644706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).