8-[(E)-2-[4-[(2R)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C29H40F3N3O6S — CID 66817336

IUPAC8-[(E)-2-[4-[(2R)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCc1cc(OC[C@H](O)CO)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(C1CCC(CCC(F)(F)F)CC1)NC2=O
InChIInChI=1S/C29H40F3N3O6S/c1-19-15-24(41-18-23(37)17-36)16-20(2)25(19)8-14-42(39,40)35-12-10-28(11-13-35)27(38)33-26(34-28)22-5-3-21(4-6-22)7-9-29(30,31)32/h8,14-16,21-23,36-37H,3-7,9-13,17-18H2,1-2H3,(H,33,34,38)/b14-8+/t21?,22?,23-/m1/s1
InChIKeyKQAXUXYKNLPKMD-RBAMXWOSSA-N
MW615.72 g/mol
LogP3.85
Rot. Bonds10

About 8-[(E)-2-[4-[(2R)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

8-[(E)-2-[4-[(2R)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 66817336) has the molecular formula C29H40F3N3O6S and a molecular weight of 615.72 g/mol. Its IUPAC name is 8-[(E)-2-[4-[(2R)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name8-[(E)-2-[4-[(2R)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID66817336
Molecular FormulaC29H40F3N3O6S
Molecular Weight615.72 g/mol
Exact Mass615.26
IUPAC Name8-[(E)-2-[4-[(2R)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCc1cc(OC[C@H](O)CO)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(C1CCC(CCC(F)(F)F)CC1)NC2=O
InChIInChI=1S/C29H40F3N3O6S/c1-19-15-24(41-18-23(37)17-36)16-20(2)25(19)8-14-42(39,40)35-12-10-28(11-13-35)27(38)33-26(34-28)22-5-3-21(4-6-22)7-9-29(30,31)32/h8,14-16,21-23,36-37H,3-7,9-13,17-18H2,1-2H3,(H,33,34,38)/b14-8+/t21?,22?,23-/m1/s1
InChIKeyKQAXUXYKNLPKMD-RBAMXWOSSA-N
XLogP3.85
TPSA128.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.72
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 8-[(E)-2-[4-[(2R)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-[4-[(2R)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 8-[(E)-2-[4-[(2R)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 66817336) is 8-[(E)-2-[4-[(2R)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 8-[(E)-2-[4-[(2R)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 8-[(E)-2-[4-[(2R)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is Cc1cc(OC[C@H](O)CO)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 8-[(E)-2-[4-[(2R)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is KQAXUXYKNLPKMD-RBAMXWOSSA-N. The full InChI is InChI=1S/C29H40F3N3O6S/c1-19-15-24(41-18-23(37)17-36)16-20(2)25(19)8-14-42(39,40)35-12-10-28(11-13-35)27(38)33-26(34-28)22-5-3-21(4-6-22)7-9-29(30,31)32/h8,14-16,21-23,36-37H,3-7,9-13,17-18H2,1-2H3,(H,33,34,38)/b14-8+/t21?,22?,23-/m1/s1.
What are the key properties of 8-[(E)-2-[4-[(2R)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
8-[(E)-2-[4-[(2R)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 615.72 g/mol, XLogP of 3.85, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-2-[4-[(2R)-2,3-dihydroxypropoxy]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 66817336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).