N-[4-[(E)-2-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-N-(2-hydroxyethyl)acetamide

C28H30F4N4O5S — CID 66816694

IUPACN-[4-[(E)-2-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-N-(2-hydroxyethyl)acetamide
SMILESCC(=O)N(CCO)c1cc(C)c(/C=C/S(=O)(=O)N2CCC3(CC2)N=C(c2ccc(F)c(C(F)(F)F)c2)NC3=O)c(C)c1
InChIInChI=1S/C28H30F4N4O5S/c1-17-14-21(36(11-12-37)19(3)38)15-18(2)22(17)6-13-42(40,41)35-9-7-27(8-10-35)26(39)33-25(34-27)20-4-5-24(29)23(16-20)28(30,31)32/h4-6,13-16,37H,7-12H2,1-3H3,(H,33,34,39)/b13-6+
InChIKeyMUOYEVQISIQBQN-AWNIVKPZSA-N
MW610.63 g/mol
LogP3.52
Rot. Bonds7

About N-[4-[(E)-2-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-N-(2-hydroxyethyl)acetamide

N-[4-[(E)-2-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-N-(2-hydroxyethyl)acetamide (PubChem CID 66816694) has the molecular formula C28H30F4N4O5S and a molecular weight of 610.63 g/mol. Its IUPAC name is N-[4-[(E)-2-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

Compound NameN-[4-[(E)-2-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-N-(2-hydroxyethyl)acetamide
PubChem CID66816694
Molecular FormulaC28H30F4N4O5S
Molecular Weight610.63 g/mol
Exact Mass610.19
IUPAC NameN-[4-[(E)-2-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-N-(2-hydroxyethyl)acetamide
SMILESCC(=O)N(CCO)c1cc(C)c(/C=C/S(=O)(=O)N2CCC3(CC2)N=C(c2ccc(F)c(C(F)(F)F)c2)NC3=O)c(C)c1
InChIInChI=1S/C28H30F4N4O5S/c1-17-14-21(36(11-12-37)19(3)38)15-18(2)22(17)6-13-42(40,41)35-9-7-27(8-10-35)26(39)33-25(34-27)20-4-5-24(29)23(16-20)28(30,31)32/h4-6,13-16,37H,7-12H2,1-3H3,(H,33,34,39)/b13-6+
InChIKeyMUOYEVQISIQBQN-AWNIVKPZSA-N
XLogP3.52
TPSA119.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.63
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-2-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-N-(2-hydroxyethyl)acetamide?
The IUPAC name of N-[4-[(E)-2-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-N-(2-hydroxyethyl)acetamide (CID 66816694) is N-[4-[(E)-2-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-N-(2-hydroxyethyl)acetamide.
What is the SMILES notation for N-[4-[(E)-2-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-N-(2-hydroxyethyl)acetamide?
The canonical SMILES for N-[4-[(E)-2-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-N-(2-hydroxyethyl)acetamide is CC(=O)N(CCO)c1cc(C)c(/C=C/S(=O)(=O)N2CCC3(CC2)N=C(c2ccc(F)c(C(F)(F)F)c2)NC3=O)c(C)c1.
What is the InChIKey of N-[4-[(E)-2-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-N-(2-hydroxyethyl)acetamide?
The InChIKey is MUOYEVQISIQBQN-AWNIVKPZSA-N. The full InChI is InChI=1S/C28H30F4N4O5S/c1-17-14-21(36(11-12-37)19(3)38)15-18(2)22(17)6-13-42(40,41)35-9-7-27(8-10-35)26(39)33-25(34-27)20-4-5-24(29)23(16-20)28(30,31)32/h4-6,13-16,37H,7-12H2,1-3H3,(H,33,34,39)/b13-6+.
What are the key properties of N-[4-[(E)-2-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-N-(2-hydroxyethyl)acetamide?
N-[4-[(E)-2-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-N-(2-hydroxyethyl)acetamide has a molecular weight of 610.63 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-2-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 66816694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).