1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(trifluoromethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea;1-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(trifluoromethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea;methane

C53H74F6N10O8S2 — CID 158376016

About 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(trifluoromethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea;1-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(trifluoromethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea;methane

1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(trifluoromethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea;1-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(trifluoromethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea;methane (PubChem CID 158376016) has the molecular formula C53H74F6N10O8S2 and a molecular weight of 1157.36 g/mol. Its IUPAC name is 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(trifluoromethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea;1-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(trifluoromethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea;methane.

Molecular Properties

• Compound Name: 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(trifluoromethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea;1-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(trifluoromethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea;methane
• PubChem CID: 158376016
• Molecular Formula: C53H74F6N10O8S2
• Molecular Weight: 1157.36 g/mol
• Exact Mass: 1156.50
• IUPAC Name: 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(trifluoromethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea;1-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(trifluoromethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea;methane
• SMILES: C.Cc1cc(N(C)C(N)=O)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(C1CCC(C(F)(F)F)CC1)NC2=O.Cc1cc(N(C)C(N)=O)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CCC(C(F)(F)F)CC1)NC2=O
• InChI: InChI=1S/C26H36F3N5O4S.C26H34F3N5O4S.CH4/c2*1-16-14-20(33(3)24(30)36)15-17(2)21(16)8-13-39(37,38)34-11-9-25(10-12-34)23(35)31-22(32-25)18-4-6-19(7-5-18)26(27,28)29;/h14-15,18-19H,4-13H2,1-3H3,(H2,30,36)(H,31,32,35);8,13-15,18-19H,4-7,9-12H2,1-3H3,(H2,30,36)(H,31,32,35);1H4/b;13-8+
• InChIKey: GVEXIEGQZZJDEE-QIRWAITMSA-N
• XLogP: 7.91
• TPSA: 250.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1157.36
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(trifluoromethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea;1-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(trifluoromethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea;methane (CID 158376016) is 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(trifluoromethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea;1-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(trifluoromethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea;methane.

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

The canonical SMILES for 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(trifluoromethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea;1-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(trifluoromethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea;methane is C.Cc1cc(N(C)C(N)=O)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(C1CCC(C(F)(F)F)CC1)NC2=O.Cc1cc(N(C)C(N)=O)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CCC(C(F)(F)F)CC1)NC2=O.

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

The InChIKey is GVEXIEGQZZJDEE-QIRWAITMSA-N. The full InChI is InChI=1S/C26H36F3N5O4S.C26H34F3N5O4S.CH4/c2*1-16-14-20(33(3)24(30)36)15-17(2)21(16)8-13-39(37,38)34-11-9-25(10-12-34)23(35)31-22(32-25)18-4-6-19(7-5-18)26(27,28)29;/h14-15,18-19H,4-13H2,1-3H3,(H2,30,36)(H,31,32,35);8,13-15,18-19H,4-7,9-12H2,1-3H3,(H2,30,36)(H,31,32,35);1H4/b;13-8+;.

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

1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(trifluoromethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea;1-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(trifluoromethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea;methane has a molecular weight of 1157.36 g/mol, XLogP of 7.91, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(trifluoromethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1-methylurea;1-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(trifluoromethyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-1-methylurea;methane is sourced from PubChem (CID 158376016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).