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

C29H32F3N5O5S — CID 66817466

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

1-cyclopentyl-1-[3-methyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]urea (PubChem CID 66817466) has the molecular formula C29H32F3N5O5S and a molecular weight of 619.67 g/mol. Its IUPAC name is 1-cyclopentyl-1-[3-methyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-cyclopentyl-1-[3-methyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]urea
• PubChem CID: 66817466
• Molecular Formula: C29H32F3N5O5S
• Molecular Weight: 619.67 g/mol
• Exact Mass: 619.21
• IUPAC Name: 1-cyclopentyl-1-[3-methyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]urea
• SMILES: Cc1cc(N(C(N)=O)C2CCCC2)ccc1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(c1cccc(OC(F)(F)F)c1)NC2=O
• InChI: InChI=1S/C29H32F3N5O5S/c1-19-17-23(37(27(33)39)22-6-2-3-7-22)10-9-20(19)11-16-43(40,41)36-14-12-28(13-15-36)26(38)34-25(35-28)21-5-4-8-24(18-21)42-29(30,31)32/h4-5,8-11,16-18,22H,2-3,6-7,12-15H2,1H3,(H2,33,39)(H,34,35,38)/b16-11+
• InChIKey: VKSACSMREOMDAG-LFIBNONCSA-N
• XLogP: 4.43
• TPSA: 134.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.67
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-cyclopentyl-1-[3-methyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]urea (CID 66817466) is 1-cyclopentyl-1-[3-methyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]urea.

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

The canonical SMILES for 1-cyclopentyl-1-[3-methyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]urea is Cc1cc(N(C(N)=O)C2CCCC2)ccc1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(c1cccc(OC(F)(F)F)c1)NC2=O.

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

The InChIKey is VKSACSMREOMDAG-LFIBNONCSA-N. The full InChI is InChI=1S/C29H32F3N5O5S/c1-19-17-23(37(27(33)39)22-6-2-3-7-22)10-9-20(19)11-16-43(40,41)36-14-12-28(13-15-36)26(38)34-25(35-28)21-5-4-8-24(18-21)42-29(30,31)32/h4-5,8-11,16-18,22H,2-3,6-7,12-15H2,1H3,(H2,33,39)(H,34,35,38)/b16-11+.

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

1-cyclopentyl-1-[3-methyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]urea has a molecular weight of 619.67 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopentyl-1-[3-methyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]urea is sourced from PubChem (CID 66817466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).