N-(2-amino-2-oxoethyl)-N,3,5-trimethyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide

C28H30F3N5O5S — CID 66817799

IUPACN-(2-amino-2-oxoethyl)-N,3,5-trimethyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide
SMILESCc1cc(C(=O)N(C)CC(N)=O)cc(C)c1C=CS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)NC2=O
InChIInChI=1S/C28H30F3N5O5S/c1-17-13-20(25(38)35(3)16-23(32)37)14-18(2)22(17)7-12-42(40,41)36-10-8-27(9-11-36)26(39)33-24(34-27)19-5-4-6-21(15-19)28(29,30)31/h4-7,12-15H,8-11,16H2,1-3H3,(H2,32,37)(H,33,34,39)
InChIKeyODWNBZSJSAABHQ-UHFFFAOYSA-N
MW605.64 g/mol
LogP2.59
Rot. Bonds7

About N-(2-amino-2-oxoethyl)-N,3,5-trimethyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide

N-(2-amino-2-oxoethyl)-N,3,5-trimethyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide (PubChem CID 66817799) has the molecular formula C28H30F3N5O5S and a molecular weight of 605.64 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-N,3,5-trimethyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-N,3,5-trimethyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide
PubChem CID66817799
Molecular FormulaC28H30F3N5O5S
Molecular Weight605.64 g/mol
Exact Mass605.19
IUPAC NameN-(2-amino-2-oxoethyl)-N,3,5-trimethyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide
SMILESCc1cc(C(=O)N(C)CC(N)=O)cc(C)c1C=CS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)NC2=O
InChIInChI=1S/C28H30F3N5O5S/c1-17-13-20(25(38)35(3)16-23(32)37)14-18(2)22(17)7-12-42(40,41)36-10-8-27(9-11-36)26(39)33-24(34-27)19-5-4-6-21(15-19)28(29,30)31/h4-7,12-15H,8-11,16H2,1-3H3,(H2,32,37)(H,33,34,39)
InChIKeyODWNBZSJSAABHQ-UHFFFAOYSA-N
XLogP2.59
TPSA142.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.64
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(2-amino-2-oxoethyl)-N,3,5-trimethyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-N,3,5-trimethyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-N,3,5-trimethyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide (CID 66817799) is N-(2-amino-2-oxoethyl)-N,3,5-trimethyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-N,3,5-trimethyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-N,3,5-trimethyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide is Cc1cc(C(=O)N(C)CC(N)=O)cc(C)c1C=CS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)NC2=O.
What is the InChIKey of N-(2-amino-2-oxoethyl)-N,3,5-trimethyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide?
The InChIKey is ODWNBZSJSAABHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O5S/c1-17-13-20(25(38)35(3)16-23(32)37)14-18(2)22(17)7-12-42(40,41)36-10-8-27(9-11-36)26(39)33-24(34-27)19-5-4-6-21(15-19)28(29,30)31/h4-7,12-15H,8-11,16H2,1-3H3,(H2,32,37)(H,33,34,39).
What are the key properties of N-(2-amino-2-oxoethyl)-N,3,5-trimethyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide?
N-(2-amino-2-oxoethyl)-N,3,5-trimethyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide has a molecular weight of 605.64 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-N,3,5-trimethyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide is sourced from PubChem (CID 66817799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).