1-[4-[2-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-1-methylurea

C26H27ClF3N5O4S — CID 66818048

About 1-[4-[2-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-1-methylurea

1-[4-[2-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-1-methylurea (PubChem CID 66818048) has the molecular formula C26H27ClF3N5O4S and a molecular weight of 598.05 g/mol. Its IUPAC name is 1-[4-[2-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-1-methylurea.

Molecular Properties

• Compound Name: 1-[4-[2-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-1-methylurea
• PubChem CID: 66818048
• Molecular Formula: C26H27ClF3N5O4S
• Molecular Weight: 598.05 g/mol
• Exact Mass: 597.14
• IUPAC Name: 1-[4-[2-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-1-methylurea
• SMILES: Cc1cc(N(C)C(N)=O)cc(C)c1C=CS(=O)(=O)N1CCC2(CC1)N=C(c1ccc(Cl)c(C(F)(F)F)c1)NC2=O
• InChI: InChI=1S/C26H27ClF3N5O4S/c1-15-12-18(34(3)24(31)37)13-16(2)19(15)6-11-40(38,39)35-9-7-25(8-10-35)23(36)32-22(33-25)17-4-5-21(27)20(14-17)26(28,29)30/h4-6,11-14H,7-10H2,1-3H3,(H2,31,37)(H,32,33,36)
• InChIKey: OCTMPSVVEDDROZ-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 125.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.05
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[4-[2-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-1-methylurea (CID 66818048) is 1-[4-[2-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-1-methylurea.

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

The canonical SMILES for 1-[4-[2-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-1-methylurea is Cc1cc(N(C)C(N)=O)cc(C)c1C=CS(=O)(=O)N1CCC2(CC1)N=C(c1ccc(Cl)c(C(F)(F)F)c1)NC2=O.

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

The InChIKey is OCTMPSVVEDDROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF3N5O4S/c1-15-12-18(34(3)24(31)37)13-16(2)19(15)6-11-40(38,39)35-9-7-25(8-10-35)23(36)32-22(33-25)17-4-5-21(27)20(14-17)26(28,29)30/h4-6,11-14H,7-10H2,1-3H3,(H2,31,37)(H,32,33,36).

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

1-[4-[2-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-1-methylurea has a molecular weight of 598.05 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-1-methylurea is sourced from PubChem (CID 66818048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).