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

C27H31F3N4O6S — CID 66816082

IUPACN-(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
SMILESCC(=O)N(CCO)c1ccc(CCS(=O)(=O)N2CCC3(CC2)N=C(c2cccc(OC(F)(F)F)c2)NC3=O)c(C)c1
InChIInChI=1S/C27H31F3N4O6S/c1-18-16-22(34(13-14-35)19(2)36)7-6-20(18)8-15-41(38,39)33-11-9-26(10-12-33)25(37)31-24(32-26)21-4-3-5-23(17-21)40-27(28,29)30/h3-7,16-17,35H,8-15H2,1-2H3,(H,31,32,37)
InChIKeyXXLXNNRCTRERND-UHFFFAOYSA-N
MW596.63 g/mol
LogP2.52
Rot. Bonds9

About 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

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 (PubChem CID 66816082) has the molecular formula C27H31F3N4O6S and a molecular weight of 596.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID66816082
Molecular FormulaC27H31F3N4O6S
Molecular Weight596.63 g/mol
Exact Mass596.19
IUPAC NameN-(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
SMILESCC(=O)N(CCO)c1ccc(CCS(=O)(=O)N2CCC3(CC2)N=C(c2cccc(OC(F)(F)F)c2)NC3=O)c(C)c1
InChIInChI=1S/C27H31F3N4O6S/c1-18-16-22(34(13-14-35)19(2)36)7-6-20(18)8-15-41(38,39)33-11-9-26(10-12-33)25(37)31-24(32-26)21-4-3-5-23(17-21)40-27(28,29)30/h3-7,16-17,35H,8-15H2,1-2H3,(H,31,32,37)
InChIKeyXXLXNNRCTRERND-UHFFFAOYSA-N
XLogP2.52
TPSA128.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.63
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N(CCO)c1ccc(CCS(=O)(=O)N2CCC3(CC2)N=C(c2cccc(OC(F)(F)F)c2)NC3=O)c(C)c1.
What is the InChIKey of 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?
The InChIKey is XXLXNNRCTRERND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N4O6S/c1-18-16-22(34(13-14-35)19(2)36)7-6-20(18)8-15-41(38,39)33-11-9-26(10-12-33)25(37)31-24(32-26)21-4-3-5-23(17-21)40-27(28,29)30/h3-7,16-17,35H,8-15H2,1-2H3,(H,31,32,37).
What are the key properties of 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?
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 has a molecular weight of 596.63 g/mol, XLogP of 2.52, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66816082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).