1-[3,5-dimethyl-4-[2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1,3-bis(2-hydroxyethyl)-3-methylurea

C30H36F3N5O7S — CID 66817033

About 1-[3,5-dimethyl-4-[2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1,3-bis(2-hydroxyethyl)-3-methylurea

1-[3,5-dimethyl-4-[2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1,3-bis(2-hydroxyethyl)-3-methylurea (PubChem CID 66817033) has the molecular formula C30H36F3N5O7S and a molecular weight of 667.71 g/mol. Its IUPAC name is 1-[3,5-dimethyl-4-[2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1,3-bis(2-hydroxyethyl)-3-methylurea.

Molecular Properties

• Compound Name: 1-[3,5-dimethyl-4-[2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1,3-bis(2-hydroxyethyl)-3-methylurea
• PubChem CID: 66817033
• Molecular Formula: C30H36F3N5O7S
• Molecular Weight: 667.71 g/mol
• Exact Mass: 667.23
• IUPAC Name: 1-[3,5-dimethyl-4-[2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1,3-bis(2-hydroxyethyl)-3-methylurea
• SMILES: Cc1cc(N(CCO)C(=O)N(C)CCO)cc(C)c1C=CS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(OC(F)(F)F)c1)NC2=O
• InChI: InChI=1S/C30H36F3N5O7S/c1-20-17-23(38(13-15-40)28(42)36(3)12-14-39)18-21(2)25(20)7-16-46(43,44)37-10-8-29(9-11-37)27(41)34-26(35-29)22-5-4-6-24(19-22)45-30(31,32)33/h4-7,16-19,39-40H,8-15H2,1-3H3,(H,34,35,41)
• InChIKey: YEBCKKNTTOLAKF-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 152.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.71
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[3,5-dimethyl-4-[2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1,3-bis(2-hydroxyethyl)-3-methylurea (CID 66817033) is 1-[3,5-dimethyl-4-[2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1,3-bis(2-hydroxyethyl)-3-methylurea.

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

The canonical SMILES for 1-[3,5-dimethyl-4-[2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1,3-bis(2-hydroxyethyl)-3-methylurea is Cc1cc(N(CCO)C(=O)N(C)CCO)cc(C)c1C=CS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(OC(F)(F)F)c1)NC2=O.

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

The InChIKey is YEBCKKNTTOLAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N5O7S/c1-20-17-23(38(13-15-40)28(42)36(3)12-14-39)18-21(2)25(20)7-16-46(43,44)37-10-8-29(9-11-37)27(41)34-26(35-29)22-5-4-6-24(19-22)45-30(31,32)33/h4-7,16-19,39-40H,8-15H2,1-3H3,(H,34,35,41).

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

1-[3,5-dimethyl-4-[2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1,3-bis(2-hydroxyethyl)-3-methylurea has a molecular weight of 667.71 g/mol, XLogP of 2.76, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-dimethyl-4-[2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1,3-bis(2-hydroxyethyl)-3-methylurea is sourced from PubChem (CID 66817033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).