4-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]morpholin-3-one

C30H39F3N4O5S — CID 66816044

IUPAC4-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]morpholin-3-one
SMILESCc1cc(N2CCOCC2=O)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(C1CCC(CCC(F)(F)F)CC1)NC2=O
InChIInChI=1S/C30H39F3N4O5S/c1-20-17-24(37-14-15-42-19-26(37)38)18-21(2)25(20)8-16-43(40,41)36-12-10-29(11-13-36)28(39)34-27(35-29)23-5-3-22(4-6-23)7-9-30(31,32)33/h8,16-18,22-23H,3-7,9-15,19H2,1-2H3,(H,34,35,39)/b16-8+
InChIKeyLKZMDJHUENHBEY-LZYBPNLTSA-N
MW624.73 g/mol
LogP4.48
Rot. Bonds7

About 4-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]morpholin-3-one

4-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]morpholin-3-one (PubChem CID 66816044) has the molecular formula C30H39F3N4O5S and a molecular weight of 624.73 g/mol. Its IUPAC name is 4-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]morpholin-3-one.

Molecular Properties

Compound Name4-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]morpholin-3-one
PubChem CID66816044
Molecular FormulaC30H39F3N4O5S
Molecular Weight624.73 g/mol
Exact Mass624.26
IUPAC Name4-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]morpholin-3-one
SMILESCc1cc(N2CCOCC2=O)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(C1CCC(CCC(F)(F)F)CC1)NC2=O
InChIInChI=1S/C30H39F3N4O5S/c1-20-17-24(37-14-15-42-19-26(37)38)18-21(2)25(20)8-16-43(40,41)36-12-10-29(11-13-36)28(39)34-27(35-29)23-5-3-22(4-6-23)7-9-30(31,32)33/h8,16-18,22-23H,3-7,9-15,19H2,1-2H3,(H,34,35,39)/b16-8+
InChIKeyLKZMDJHUENHBEY-LZYBPNLTSA-N
XLogP4.48
TPSA108.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.73
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]morpholin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]morpholin-3-one?
The IUPAC name of 4-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]morpholin-3-one (CID 66816044) is 4-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]morpholin-3-one.
What is the SMILES notation for 4-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]morpholin-3-one?
The canonical SMILES for 4-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]morpholin-3-one is Cc1cc(N2CCOCC2=O)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(C1CCC(CCC(F)(F)F)CC1)NC2=O.
What is the InChIKey of 4-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]morpholin-3-one?
The InChIKey is LKZMDJHUENHBEY-LZYBPNLTSA-N. The full InChI is InChI=1S/C30H39F3N4O5S/c1-20-17-24(37-14-15-42-19-26(37)38)18-21(2)25(20)8-16-43(40,41)36-12-10-29(11-13-36)28(39)34-27(35-29)23-5-3-22(4-6-23)7-9-30(31,32)33/h8,16-18,22-23H,3-7,9-15,19H2,1-2H3,(H,34,35,39)/b16-8+.
What are the key properties of 4-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]morpholin-3-one?
4-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]morpholin-3-one has a molecular weight of 624.73 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-dimethyl-4-[(E)-2-[[4-oxo-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]morpholin-3-one is sourced from PubChem (CID 66816044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).