1-(cyanomethyl)-1-[3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]urea

C26H27F3N6O5S — CID 87166397

About 1-(cyanomethyl)-1-[3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]urea

1-(cyanomethyl)-1-[3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]urea (PubChem CID 87166397) has the molecular formula C26H27F3N6O5S and a molecular weight of 592.60 g/mol. Its IUPAC name is 1-(cyanomethyl)-1-[3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(cyanomethyl)-1-[3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]urea
• PubChem CID: 87166397
• Molecular Formula: C26H27F3N6O5S
• Molecular Weight: 592.60 g/mol
• Exact Mass: 592.17
• IUPAC Name: 1-(cyanomethyl)-1-[3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]urea
• SMILES: Cc1cc(N(CC#N)C(N)=O)ccc1CCS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(OC(F)(F)F)c1)NC2=O
• InChI: InChI=1S/C26H27F3N6O5S/c1-17-15-20(35(13-10-30)24(31)37)6-5-18(17)7-14-41(38,39)34-11-8-25(9-12-34)23(36)32-22(33-25)19-3-2-4-21(16-19)40-26(27,28)29/h2-6,15-16H,7-9,11-14H2,1H3,(H2,31,37)(H,32,33,36)
• InChIKey: LWWYDGNGCATGMA-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 158.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.60
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(cyanomethyl)-1-[3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]urea?

The IUPAC name of 1-(cyanomethyl)-1-[3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]urea (CID 87166397) is 1-(cyanomethyl)-1-[3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]urea.

What is the SMILES notation for 1-(cyanomethyl)-1-[3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]urea?

The canonical SMILES for 1-(cyanomethyl)-1-[3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]urea is Cc1cc(N(CC#N)C(N)=O)ccc1CCS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(OC(F)(F)F)c1)NC2=O.

What is the InChIKey of 1-(cyanomethyl)-1-[3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]urea?

The InChIKey is LWWYDGNGCATGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O5S/c1-17-15-20(35(13-10-30)24(31)37)6-5-18(17)7-14-41(38,39)34-11-8-25(9-12-34)23(36)32-22(33-25)19-3-2-4-21(16-19)40-26(27,28)29/h2-6,15-16H,7-9,11-14H2,1H3,(H2,31,37)(H,32,33,36).

What are the key properties of 1-(cyanomethyl)-1-[3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]urea?

1-(cyanomethyl)-1-[3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]urea has a molecular weight of 592.60 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyanomethyl)-1-[3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]urea is sourced from PubChem (CID 87166397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).