8-[(E)-2-[4-amino-2,6-bis(trifluoromethyl)phenyl]ethenyl]sulfonyl-2-cyclohexyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

About 8-[(E)-2-[4-amino-2,6-bis(trifluoromethyl)phenyl]ethenyl]sulfonyl-2-cyclohexyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

8-[(E)-2-[4-amino-2,6-bis(trifluoromethyl)phenyl]ethenyl]sulfonyl-2-cyclohexyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 87166412) has the molecular formula C23H26F6N4O3S and a molecular weight of 552.54 g/mol. Its IUPAC name is 8-[(E)-2-[4-amino-2,6-bis(trifluoromethyl)phenyl]ethenyl]sulfonyl-2-cyclohexyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name	8-[(E)-2-[4-amino-2,6-bis(trifluoromethyl)phenyl]ethenyl]sulfonyl-2-cyclohexyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID	87166412
Molecular Formula	C23H26F6N4O3S
Molecular Weight	552.54 g/mol
Exact Mass	552.16
IUPAC Name	8-[(E)-2-[4-amino-2,6-bis(trifluoromethyl)phenyl]ethenyl]sulfonyl-2-cyclohexyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILES	Nc1cc(C(F)(F)F)c(/C=C/S(=O)(=O)N2CCC3(CC2)N=C(C2CCCCC2)NC3=O)c(C(F)(F)F)c1
InChI	InChI=1S/C23H26F6N4O3S/c24-22(25,26)17-12-15(30)13-18(23(27,28)29)16(17)6-11-37(35,36)33-9-7-21(8-10-33)20(34)31-19(32-21)14-4-2-1-3-5-14/h6,11-14H,1-5,7-10,30H2,(H,31,32,34)/b11-6+
InChIKey	SQMGRBIUDVMKBJ-IZZDOVSWSA-N
XLogP	4.55
TPSA	104.86 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.54
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-[4-amino-2,6-bis(trifluoromethyl)phenyl]ethenyl]sulfonyl-2-cyclohexyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The IUPAC name of 8-[(E)-2-[4-amino-2,6-bis(trifluoromethyl)phenyl]ethenyl]sulfonyl-2-cyclohexyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 87166412) is 8-[(E)-2-[4-amino-2,6-bis(trifluoromethyl)phenyl]ethenyl]sulfonyl-2-cyclohexyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

What is the SMILES notation for 8-[(E)-2-[4-amino-2,6-bis(trifluoromethyl)phenyl]ethenyl]sulfonyl-2-cyclohexyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The canonical SMILES for 8-[(E)-2-[4-amino-2,6-bis(trifluoromethyl)phenyl]ethenyl]sulfonyl-2-cyclohexyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one is Nc1cc(C(F)(F)F)c(/C=C/S(=O)(=O)N2CCC3(CC2)N=C(C2CCCCC2)NC3=O)c(C(F)(F)F)c1.

What is the InChIKey of 8-[(E)-2-[4-amino-2,6-bis(trifluoromethyl)phenyl]ethenyl]sulfonyl-2-cyclohexyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The InChIKey is SQMGRBIUDVMKBJ-IZZDOVSWSA-N. The full InChI is InChI=1S/C23H26F6N4O3S/c24-22(25,26)17-12-15(30)13-18(23(27,28)29)16(17)6-11-37(35,36)33-9-7-21(8-10-33)20(34)31-19(32-21)14-4-2-1-3-5-14/h6,11-14H,1-5,7-10,30H2,(H,31,32,34)/b11-6+.

What are the key properties of 8-[(E)-2-[4-amino-2,6-bis(trifluoromethyl)phenyl]ethenyl]sulfonyl-2-cyclohexyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

8-[(E)-2-[4-amino-2,6-bis(trifluoromethyl)phenyl]ethenyl]sulfonyl-2-cyclohexyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 552.54 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(E)-2-[4-amino-2,6-bis(trifluoromethyl)phenyl]ethenyl]sulfonyl-2-cyclohexyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 87166412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).