1-[3,5-dimethyl-4-[2-[[4-oxo-2-[3-(4,4,5,5,5-pentafluoropentoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea

C30H36F5N5O5S — CID 87166398

About 1-[3,5-dimethyl-4-[2-[[4-oxo-2-[3-(4,4,5,5,5-pentafluoropentoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea

1-[3,5-dimethyl-4-[2-[[4-oxo-2-[3-(4,4,5,5,5-pentafluoropentoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea (PubChem CID 87166398) has the molecular formula C30H36F5N5O5S and a molecular weight of 673.71 g/mol. Its IUPAC name is 1-[3,5-dimethyl-4-[2-[[4-oxo-2-[3-(4,4,5,5,5-pentafluoropentoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea.

Molecular Properties

• Compound Name: 1-[3,5-dimethyl-4-[2-[[4-oxo-2-[3-(4,4,5,5,5-pentafluoropentoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea
• PubChem CID: 87166398
• Molecular Formula: C30H36F5N5O5S
• Molecular Weight: 673.71 g/mol
• Exact Mass: 673.24
• IUPAC Name: 1-[3,5-dimethyl-4-[2-[[4-oxo-2-[3-(4,4,5,5,5-pentafluoropentoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea
• SMILES: Cc1cc(N(C)C(N)=O)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(OCCCC(F)(F)C(F)(F)F)c1)NC2=O
• InChI: InChI=1S/C30H36F5N5O5S/c1-19-16-22(39(3)27(36)42)17-20(2)24(19)8-15-46(43,44)40-12-10-28(11-13-40)26(41)37-25(38-28)21-6-4-7-23(18-21)45-14-5-9-29(31,32)30(33,34)35/h4,6-7,16-18H,5,8-15H2,1-3H3,(H2,36,42)(H,37,38,41)
• InChIKey: PYUSWOBYBNKKDS-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 134.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.71
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-4-[2-[[4-oxo-2-[3-(4,4,5,5,5-pentafluoropentoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea?

The IUPAC name of 1-[3,5-dimethyl-4-[2-[[4-oxo-2-[3-(4,4,5,5,5-pentafluoropentoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea (CID 87166398) is 1-[3,5-dimethyl-4-[2-[[4-oxo-2-[3-(4,4,5,5,5-pentafluoropentoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea.

What is the SMILES notation for 1-[3,5-dimethyl-4-[2-[[4-oxo-2-[3-(4,4,5,5,5-pentafluoropentoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea?

The canonical SMILES for 1-[3,5-dimethyl-4-[2-[[4-oxo-2-[3-(4,4,5,5,5-pentafluoropentoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea is Cc1cc(N(C)C(N)=O)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(OCCCC(F)(F)C(F)(F)F)c1)NC2=O.

What is the InChIKey of 1-[3,5-dimethyl-4-[2-[[4-oxo-2-[3-(4,4,5,5,5-pentafluoropentoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea?

The InChIKey is PYUSWOBYBNKKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F5N5O5S/c1-19-16-22(39(3)27(36)42)17-20(2)24(19)8-15-46(43,44)40-12-10-28(11-13-40)26(41)37-25(38-28)21-6-4-7-23(18-21)45-14-5-9-29(31,32)30(33,34)35/h4,6-7,16-18H,5,8-15H2,1-3H3,(H2,36,42)(H,37,38,41).

What are the key properties of 1-[3,5-dimethyl-4-[2-[[4-oxo-2-[3-(4,4,5,5,5-pentafluoropentoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea?

1-[3,5-dimethyl-4-[2-[[4-oxo-2-[3-(4,4,5,5,5-pentafluoropentoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea has a molecular weight of 673.71 g/mol, XLogP of 4.46, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-dimethyl-4-[2-[[4-oxo-2-[3-(4,4,5,5,5-pentafluoropentoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea is sourced from PubChem (CID 87166398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).