4-[4-[2-[[4-hydroxy-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-4,6-diazaspiro[2.4]heptan-7-one

C29H34F3N5O5S — CID 144975542

About 4-[4-[2-[[4-hydroxy-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-4,6-diazaspiro[2.4]heptan-7-one

4-[4-[2-[[4-hydroxy-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-4,6-diazaspiro[2.4]heptan-7-one (PubChem CID 144975542) has the molecular formula C29H34F3N5O5S and a molecular weight of 621.68 g/mol. Its IUPAC name is 4-[4-[2-[[4-hydroxy-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-4,6-diazaspiro[2.4]heptan-7-one.

Molecular Properties

• Compound Name: 4-[4-[2-[[4-hydroxy-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-4,6-diazaspiro[2.4]heptan-7-one
• PubChem CID: 144975542
• Molecular Formula: C29H34F3N5O5S
• Molecular Weight: 621.68 g/mol
• Exact Mass: 621.22
• IUPAC Name: 4-[4-[2-[[4-hydroxy-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-4,6-diazaspiro[2.4]heptan-7-one
• SMILES: Cc1cc(N2CNC(=O)C23CC3)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)NC(c1ccc(OC(F)(F)F)cc1)=NC2O
• InChI: InChI=1S/C29H34F3N5O5S/c1-18-15-21(37-17-33-26(39)28(37)8-9-28)16-19(2)23(18)7-14-43(40,41)36-12-10-27(11-13-36)25(38)34-24(35-27)20-3-5-22(6-4-20)42-29(30,31)32/h3-6,15-16,25,38H,7-14,17H2,1-2H3,(H,33,39)(H,34,35)
• InChIKey: FHMYREQWNFNXNE-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 123.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.68
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[4-hydroxy-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-4,6-diazaspiro[2.4]heptan-7-one?

The IUPAC name of 4-[4-[2-[[4-hydroxy-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-4,6-diazaspiro[2.4]heptan-7-one (CID 144975542) is 4-[4-[2-[[4-hydroxy-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-4,6-diazaspiro[2.4]heptan-7-one.

What is the SMILES notation for 4-[4-[2-[[4-hydroxy-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-4,6-diazaspiro[2.4]heptan-7-one?

The canonical SMILES for 4-[4-[2-[[4-hydroxy-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-4,6-diazaspiro[2.4]heptan-7-one is Cc1cc(N2CNC(=O)C23CC3)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)NC(c1ccc(OC(F)(F)F)cc1)=NC2O.

What is the InChIKey of 4-[4-[2-[[4-hydroxy-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-4,6-diazaspiro[2.4]heptan-7-one?

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

What are the key properties of 4-[4-[2-[[4-hydroxy-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-4,6-diazaspiro[2.4]heptan-7-one?

4-[4-[2-[[4-hydroxy-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-4,6-diazaspiro[2.4]heptan-7-one has a molecular weight of 621.68 g/mol, XLogP of 2.70, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[[4-hydroxy-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]sulfonyl]ethyl]-3,5-dimethylphenyl]-4,6-diazaspiro[2.4]heptan-7-one is sourced from PubChem (CID 144975542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).