8-[(E)-2-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C28H29F3N4O4S — CID 66815891

About 8-[(E)-2-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

8-[(E)-2-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 66815891) has the molecular formula C28H29F3N4O4S and a molecular weight of 574.63 g/mol. Its IUPAC name is 8-[(E)-2-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

• Compound Name: 8-[(E)-2-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• PubChem CID: 66815891
• Molecular Formula: C28H29F3N4O4S
• Molecular Weight: 574.63 g/mol
• Exact Mass: 574.19
• IUPAC Name: 8-[(E)-2-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• SMILES: Cc1cc(C(=O)N2CCCC2)ccc1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)NC2=O
• InChI: InChI=1S/C28H29F3N4O4S/c1-19-17-22(25(36)34-12-2-3-13-34)8-7-20(19)9-16-40(38,39)35-14-10-27(11-15-35)26(37)32-24(33-27)21-5-4-6-23(18-21)28(29,30)31/h4-9,16-18H,2-3,10-15H2,1H3,(H,32,33,37)/b16-9+
• InChIKey: YFDUTDPFTYNREX-CXUHLZMHSA-N
• XLogP: 3.96
• TPSA: 99.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.63
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The IUPAC name of 8-[(E)-2-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 66815891) is 8-[(E)-2-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

What is the SMILES notation for 8-[(E)-2-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The canonical SMILES for 8-[(E)-2-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is Cc1cc(C(=O)N2CCCC2)ccc1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)NC2=O.

What is the InChIKey of 8-[(E)-2-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The InChIKey is YFDUTDPFTYNREX-CXUHLZMHSA-N. The full InChI is InChI=1S/C28H29F3N4O4S/c1-19-17-22(25(36)34-12-2-3-13-34)8-7-20(19)9-16-40(38,39)35-14-10-27(11-15-35)26(37)32-24(33-27)21-5-4-6-23(18-21)28(29,30)31/h4-9,16-18H,2-3,10-15H2,1H3,(H,32,33,37)/b16-9+.

What are the key properties of 8-[(E)-2-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

8-[(E)-2-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 574.63 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(E)-2-[2-methyl-4-(pyrrolidine-1-carbonyl)phenyl]ethenyl]sulfonyl-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 66815891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).