8-[2-[2-methyl-5-(4-methylpiperazine-1-carbonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C29H34F3N5O5S — CID 66817354

About 8-[2-[2-methyl-5-(4-methylpiperazine-1-carbonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

8-[2-[2-methyl-5-(4-methylpiperazine-1-carbonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 66817354) has the molecular formula C29H34F3N5O5S and a molecular weight of 621.68 g/mol. Its IUPAC name is 8-[2-[2-methyl-5-(4-methylpiperazine-1-carbonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

• Compound Name: 8-[2-[2-methyl-5-(4-methylpiperazine-1-carbonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• PubChem CID: 66817354
• Molecular Formula: C29H34F3N5O5S
• Molecular Weight: 621.68 g/mol
• Exact Mass: 621.22
• IUPAC Name: 8-[2-[2-methyl-5-(4-methylpiperazine-1-carbonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• SMILES: Cc1ccc(C(=O)N2CCN(C)CC2)cc1CCS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(OC(F)(F)F)c1)NC2=O
• InChI: InChI=1S/C29H34F3N5O5S/c1-20-6-7-23(26(38)36-15-13-35(2)14-16-36)18-21(20)8-17-43(40,41)37-11-9-28(10-12-37)27(39)33-25(34-28)22-4-3-5-24(19-22)42-29(30,31)32/h3-7,18-19H,8-17H2,1-2H3,(H,33,34,39)
• InChIKey: LOEMXPLLCKRENU-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 111.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.68
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-[2-[2-methyl-5-(4-methylpiperazine-1-carbonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The IUPAC name of 8-[2-[2-methyl-5-(4-methylpiperazine-1-carbonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 66817354) is 8-[2-[2-methyl-5-(4-methylpiperazine-1-carbonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

What is the SMILES notation for 8-[2-[2-methyl-5-(4-methylpiperazine-1-carbonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The canonical SMILES for 8-[2-[2-methyl-5-(4-methylpiperazine-1-carbonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is Cc1ccc(C(=O)N2CCN(C)CC2)cc1CCS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(OC(F)(F)F)c1)NC2=O.

What is the InChIKey of 8-[2-[2-methyl-5-(4-methylpiperazine-1-carbonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The InChIKey is LOEMXPLLCKRENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N5O5S/c1-20-6-7-23(26(38)36-15-13-35(2)14-16-36)18-21(20)8-17-43(40,41)37-11-9-28(10-12-37)27(39)33-25(34-28)22-4-3-5-24(19-22)42-29(30,31)32/h3-7,18-19H,8-17H2,1-2H3,(H,33,34,39).

What are the key properties of 8-[2-[2-methyl-5-(4-methylpiperazine-1-carbonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

8-[2-[2-methyl-5-(4-methylpiperazine-1-carbonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 621.68 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[2-methyl-5-(4-methylpiperazine-1-carbonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 66817354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).