N,N,3,5-tetramethyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide

C27H29F3N4O5S — CID 66816446

About N,N,3,5-tetramethyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide

N,N,3,5-tetramethyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide (PubChem CID 66816446) has the molecular formula C27H29F3N4O5S and a molecular weight of 578.61 g/mol. Its IUPAC name is N,N,3,5-tetramethyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide.

Molecular Properties

• Compound Name: N,N,3,5-tetramethyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide
• PubChem CID: 66816446
• Molecular Formula: C27H29F3N4O5S
• Molecular Weight: 578.61 g/mol
• Exact Mass: 578.18
• IUPAC Name: N,N,3,5-tetramethyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide
• SMILES: Cc1cc(C(=O)N(C)C)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(c1cccc(OC(F)(F)F)c1)NC2=O
• InChI: InChI=1S/C27H29F3N4O5S/c1-17-14-20(24(35)33(3)4)15-18(2)22(17)8-13-40(37,38)34-11-9-26(10-12-34)25(36)31-23(32-26)19-6-5-7-21(16-19)39-27(28,29)30/h5-8,13-16H,9-12H2,1-4H3,(H,31,32,36)/b13-8+
• InChIKey: YHDGUQXJQPXZSO-MDWZMJQESA-N
• XLogP: 3.62
• TPSA: 108.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.61
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N,N,3,5-tetramethyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide?

The IUPAC name of N,N,3,5-tetramethyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide (CID 66816446) is N,N,3,5-tetramethyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide.

What is the SMILES notation for N,N,3,5-tetramethyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide?

The canonical SMILES for N,N,3,5-tetramethyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide is Cc1cc(C(=O)N(C)C)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(c1cccc(OC(F)(F)F)c1)NC2=O.

What is the InChIKey of N,N,3,5-tetramethyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide?

The InChIKey is YHDGUQXJQPXZSO-MDWZMJQESA-N. The full InChI is InChI=1S/C27H29F3N4O5S/c1-17-14-20(24(35)33(3)4)15-18(2)22(17)8-13-40(37,38)34-11-9-26(10-12-34)25(36)31-23(32-26)19-6-5-7-21(16-19)39-27(28,29)30/h5-8,13-16H,9-12H2,1-4H3,(H,31,32,36)/b13-8+.

What are the key properties of N,N,3,5-tetramethyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide?

N,N,3,5-tetramethyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide has a molecular weight of 578.61 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N,3,5-tetramethyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide is sourced from PubChem (CID 66816446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).