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

C27H31F3N4O4S — CID 66816312

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

N,N,3-trimethyl-4-[2-[[2-[2-methyl-5-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide (PubChem CID 66816312) has the molecular formula C27H31F3N4O4S and a molecular weight of 564.63 g/mol. Its IUPAC name is N,N,3-trimethyl-4-[2-[[2-[2-methyl-5-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide.

Molecular Properties

• Compound Name: N,N,3-trimethyl-4-[2-[[2-[2-methyl-5-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide
• PubChem CID: 66816312
• Molecular Formula: C27H31F3N4O4S
• Molecular Weight: 564.63 g/mol
• Exact Mass: 564.20
• IUPAC Name: N,N,3-trimethyl-4-[2-[[2-[2-methyl-5-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide
• SMILES: Cc1cc(C(=O)N(C)C)ccc1CCS(=O)(=O)N1CCC2(CC1)N=C(c1cc(C(F)(F)F)ccc1C)NC2=O
• InChI: InChI=1S/C27H31F3N4O4S/c1-17-5-8-21(27(28,29)30)16-22(17)23-31-25(36)26(32-23)10-12-34(13-11-26)39(37,38)14-9-19-6-7-20(15-18(19)2)24(35)33(3)4/h5-8,15-16H,9-14H2,1-4H3,(H,31,32,36)
• InChIKey: SXKSUFVPSGGPJH-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 99.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.63
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N,N,3-trimethyl-4-[2-[[2-[2-methyl-5-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide?

The IUPAC name of N,N,3-trimethyl-4-[2-[[2-[2-methyl-5-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide (CID 66816312) is N,N,3-trimethyl-4-[2-[[2-[2-methyl-5-(trifluoromethyl)phenyl]-4-oxo-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-[[2-[2-methyl-5-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide?

The canonical SMILES for N,N,3-trimethyl-4-[2-[[2-[2-methyl-5-(trifluoromethyl)phenyl]-4-oxo-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(c1cc(C(F)(F)F)ccc1C)NC2=O.

What is the InChIKey of N,N,3-trimethyl-4-[2-[[2-[2-methyl-5-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide?

The InChIKey is SXKSUFVPSGGPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N4O4S/c1-17-5-8-21(27(28,29)30)16-22(17)23-31-25(36)26(32-23)10-12-34(13-11-26)39(37,38)14-9-19-6-7-20(15-18(19)2)24(35)33(3)4/h5-8,15-16H,9-14H2,1-4H3,(H,31,32,36).

What are the key properties of N,N,3-trimethyl-4-[2-[[2-[2-methyl-5-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide?

N,N,3-trimethyl-4-[2-[[2-[2-methyl-5-(trifluoromethyl)phenyl]-4-oxo-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 3.31, 6 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-[[2-[2-methyl-5-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]benzamide is sourced from PubChem (CID 66816312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).