N,N,3-trimethyl-4-[2-[[4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide

C27H31F3N4O4S — CID 66816387

IUPACN,N,3-trimethyl-4-[2-[[4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide
SMILESCc1cc(C(=O)N(C)C)ccc1CCS(=O)(=O)N1CCC2(CC1)N=C(Cc1cccc(C(F)(F)F)c1)NC2=O
InChIInChI=1S/C27H31F3N4O4S/c1-18-15-21(24(35)33(2)3)8-7-20(18)9-14-39(37,38)34-12-10-26(11-13-34)25(36)31-23(32-26)17-19-5-4-6-22(16-19)27(28,29)30/h4-8,15-16H,9-14,17H2,1-3H3,(H,31,32,36)
InChIKeyUUGGEDIBTFVUSL-UHFFFAOYSA-N
MW564.63 g/mol
LogP3.19
Rot. Bonds7

About N,N,3-trimethyl-4-[2-[[4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide

N,N,3-trimethyl-4-[2-[[4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide (PubChem CID 66816387) has the molecular formula C27H31F3N4O4S and a molecular weight of 564.63 g/mol. Its IUPAC name is N,N,3-trimethyl-4-[2-[[4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide.

Molecular Properties

Compound NameN,N,3-trimethyl-4-[2-[[4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide
PubChem CID66816387
Molecular FormulaC27H31F3N4O4S
Molecular Weight564.63 g/mol
Exact Mass564.20
IUPAC NameN,N,3-trimethyl-4-[2-[[4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide
SMILESCc1cc(C(=O)N(C)C)ccc1CCS(=O)(=O)N1CCC2(CC1)N=C(Cc1cccc(C(F)(F)F)c1)NC2=O
InChIInChI=1S/C27H31F3N4O4S/c1-18-15-21(24(35)33(2)3)8-7-20(18)9-14-39(37,38)34-12-10-26(11-13-34)25(36)31-23(32-26)17-19-5-4-6-22(16-19)27(28,29)30/h4-8,15-16H,9-14,17H2,1-3H3,(H,31,32,36)
InChIKeyUUGGEDIBTFVUSL-UHFFFAOYSA-N
XLogP3.19
TPSA99.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.63
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N,N,3-trimethyl-4-[2-[[4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide with MolForge

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Related Compounds

N-[[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]methyl]-2,4-bis(trifluoromethyl)benzamide;hydrochloride
CID 117897938
(5R)-5-(4-fluorophenyl)-2-imino-3-[[3-(4-methylsulfonylpiperazine-1-carbonyl)-4-(trifluoromethyl)phenyl]methyl]-5-(4,4,4-trifluorobutyl)imidazolidin-4-one
CID 135155667
N,N,3-trimethyl-4-[2-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide
CID 49838665
4-[2-[[2-(3-chloro-4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,N,3-trimethylbenzamide
CID 49838792
4-[2-[[2-(2-chloro-4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,N,3-trimethylbenzamide
CID 49838793
4-[2-[[2-(3-chloro-2-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,N,3-trimethylbenzamide
CID 49838796
4-[2-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,N,3-trimethylbenzamide
CID 49838915
4-[2-[[2-[2,4-bis(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,N,3-trimethylbenzamide
CID 49839034
4-[1-(4-amino-1,1-dioxothiane-4-carbonyl)piperidin-4-yl]-N-(diaminomethylidene)-3-(trifluoromethyl)benzamide
CID 58269545
N,N,3-trimethyl-4-[2-[[4-oxo-2-[1-(trifluoromethyl)cyclobutyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide
CID 66815410
4-[2-[[2-(4-chloro-2-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,N,3-trimethylbenzamide
CID 66815684
4-[2-[[2-(3-fluoro-2-methylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]-N,N,3-trimethylbenzamide
CID 66815731

Frequently Asked Questions

What is the IUPAC name of N,N,3-trimethyl-4-[2-[[4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide?
The IUPAC name of N,N,3-trimethyl-4-[2-[[4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide (CID 66816387) is N,N,3-trimethyl-4-[2-[[4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide.
What is the SMILES notation for N,N,3-trimethyl-4-[2-[[4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide?
The canonical SMILES for N,N,3-trimethyl-4-[2-[[4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide is Cc1cc(C(=O)N(C)C)ccc1CCS(=O)(=O)N1CCC2(CC1)N=C(Cc1cccc(C(F)(F)F)c1)NC2=O.
What is the InChIKey of N,N,3-trimethyl-4-[2-[[4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide?
The InChIKey is UUGGEDIBTFVUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N4O4S/c1-18-15-21(24(35)33(2)3)8-7-20(18)9-14-39(37,38)34-12-10-26(11-13-34)25(36)31-23(32-26)17-19-5-4-6-22(16-19)27(28,29)30/h4-8,15-16H,9-14,17H2,1-3H3,(H,31,32,36).
What are the key properties of N,N,3-trimethyl-4-[2-[[4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide?
N,N,3-trimethyl-4-[2-[[4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide has a molecular weight of 564.63 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,3-trimethyl-4-[2-[[4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide is sourced from PubChem (CID 66816387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).