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

C30H44F3N3O6S — CID 162559810

IUPAC8-[(E)-2-[4-[(3R)-3,4-dihydroxybutoxy]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCc1cc(OCC[C@@H](O)CO)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)NC(C1CCC(CCC(F)(F)F)CC1)NC2=O
InChIInChI=1S/C30H44F3N3O6S/c1-20-17-25(42-15-8-24(38)19-37)18-21(2)26(20)9-16-43(40,41)36-13-11-29(12-14-36)28(39)34-27(35-29)23-5-3-22(4-6-23)7-10-30(31,32)33/h9,16-18,22-24,27,35,37-38H,3-8,10-15,19H2,1-2H3,(H,34,39)/b16-9+/t22?,23?,24-,27?/m1/s1
InChIKeyXQCYFXDYFXXDMT-SVKRQBPUSA-N
MW631.76 g/mol
LogP3.76
Rot. Bonds11

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

8-[(E)-2-[4-[(3R)-3,4-dihydroxybutoxy]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 162559810) has the molecular formula C30H44F3N3O6S and a molecular weight of 631.76 g/mol. Its IUPAC name is 8-[(E)-2-[4-[(3R)-3,4-dihydroxybutoxy]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[(E)-2-[4-[(3R)-3,4-dihydroxybutoxy]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID162559810
Molecular FormulaC30H44F3N3O6S
Molecular Weight631.76 g/mol
Exact Mass631.29
IUPAC Name8-[(E)-2-[4-[(3R)-3,4-dihydroxybutoxy]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCc1cc(OCC[C@@H](O)CO)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)NC(C1CCC(CCC(F)(F)F)CC1)NC2=O
InChIInChI=1S/C30H44F3N3O6S/c1-20-17-25(42-15-8-24(38)19-37)18-21(2)26(20)9-16-43(40,41)36-13-11-29(12-14-36)28(39)34-27(35-29)23-5-3-22(4-6-23)7-10-30(31,32)33/h9,16-18,22-24,27,35,37-38H,3-8,10-15,19H2,1-2H3,(H,34,39)/b16-9+/t22?,23?,24-,27?/m1/s1
InChIKeyXQCYFXDYFXXDMT-SVKRQBPUSA-N
XLogP3.76
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.76
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-[4-[(3R)-3,4-dihydroxybutoxy]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[(E)-2-[4-[(3R)-3,4-dihydroxybutoxy]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]decan-4-one (CID 162559810) is 8-[(E)-2-[4-[(3R)-3,4-dihydroxybutoxy]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[(E)-2-[4-[(3R)-3,4-dihydroxybutoxy]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[(E)-2-[4-[(3R)-3,4-dihydroxybutoxy]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]decan-4-one is Cc1cc(OCC[C@@H](O)CO)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)NC(C1CCC(CCC(F)(F)F)CC1)NC2=O.
What is the InChIKey of 8-[(E)-2-[4-[(3R)-3,4-dihydroxybutoxy]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is XQCYFXDYFXXDMT-SVKRQBPUSA-N. The full InChI is InChI=1S/C30H44F3N3O6S/c1-20-17-25(42-15-8-24(38)19-37)18-21(2)26(20)9-16-43(40,41)36-13-11-29(12-14-36)28(39)34-27(35-29)23-5-3-22(4-6-23)7-10-30(31,32)33/h9,16-18,22-24,27,35,37-38H,3-8,10-15,19H2,1-2H3,(H,34,39)/b16-9+/t22?,23?,24-,27?/m1/s1.
What are the key properties of 8-[(E)-2-[4-[(3R)-3,4-dihydroxybutoxy]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]decan-4-one?
8-[(E)-2-[4-[(3R)-3,4-dihydroxybutoxy]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 631.76 g/mol, XLogP of 3.76, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-2-[4-[(3R)-3,4-dihydroxybutoxy]-2,6-dimethylphenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 162559810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).