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

C23H26F6N4O3S — CID 123860607

IUPAC8-[2-[4-amino-2,6-bis(trifluoromethyl)phenyl]ethenylsulfonyl]-2-cyclohexyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESNc1cc(C(F)(F)F)c(C=CS(=O)(=O)N2CCC3(CC2)N=C(C2CCCCC2)NC3=O)c(C(F)(F)F)c1
InChIInChI=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)
InChIKeySQMGRBIUDVMKBJ-UHFFFAOYSA-N
MW552.54 g/mol
LogP4.55
Rot. Bonds4

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

8-[2-[4-amino-2,6-bis(trifluoromethyl)phenyl]ethenylsulfonyl]-2-cyclohexyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 123860607) has the molecular formula C23H26F6N4O3S and a molecular weight of 552.54 g/mol. Its IUPAC name is 8-[2-[4-amino-2,6-bis(trifluoromethyl)phenyl]ethenylsulfonyl]-2-cyclohexyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name8-[2-[4-amino-2,6-bis(trifluoromethyl)phenyl]ethenylsulfonyl]-2-cyclohexyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID123860607
Molecular FormulaC23H26F6N4O3S
Molecular Weight552.54 g/mol
Exact Mass552.16
IUPAC Name8-[2-[4-amino-2,6-bis(trifluoromethyl)phenyl]ethenylsulfonyl]-2-cyclohexyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESNc1cc(C(F)(F)F)c(C=CS(=O)(=O)N2CCC3(CC2)N=C(C2CCCCC2)NC3=O)c(C(F)(F)F)c1
InChIInChI=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)
InChIKeySQMGRBIUDVMKBJ-UHFFFAOYSA-N
XLogP4.55
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.54
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[4-amino-2,6-bis(trifluoromethyl)phenyl]ethenylsulfonyl]-2-cyclohexyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 8-[2-[4-amino-2,6-bis(trifluoromethyl)phenyl]ethenylsulfonyl]-2-cyclohexyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 123860607) is 8-[2-[4-amino-2,6-bis(trifluoromethyl)phenyl]ethenylsulfonyl]-2-cyclohexyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 8-[2-[4-amino-2,6-bis(trifluoromethyl)phenyl]ethenylsulfonyl]-2-cyclohexyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 8-[2-[4-amino-2,6-bis(trifluoromethyl)phenyl]ethenylsulfonyl]-2-cyclohexyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one is Nc1cc(C(F)(F)F)c(C=CS(=O)(=O)N2CCC3(CC2)N=C(C2CCCCC2)NC3=O)c(C(F)(F)F)c1.
What is the InChIKey of 8-[2-[4-amino-2,6-bis(trifluoromethyl)phenyl]ethenylsulfonyl]-2-cyclohexyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is SQMGRBIUDVMKBJ-UHFFFAOYSA-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).
What are the key properties of 8-[2-[4-amino-2,6-bis(trifluoromethyl)phenyl]ethenylsulfonyl]-2-cyclohexyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
8-[2-[4-amino-2,6-bis(trifluoromethyl)phenyl]ethenylsulfonyl]-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-[2-[4-amino-2,6-bis(trifluoromethyl)phenyl]ethenylsulfonyl]-2-cyclohexyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 123860607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).