3-(1,1-difluoroethylsulfonyl)-8-methyl-9-(2,4,6-trimethylphenyl)-3-azaspiro[5.5]undec-8-en-10-one

C22H29F2NO3S — CID 139478039

IUPAC3-(1,1-difluoroethylsulfonyl)-8-methyl-9-(2,4,6-trimethylphenyl)-3-azaspiro[5.5]undec-8-en-10-one
SMILESCC1=C(c2c(C)cc(C)cc2C)C(=O)CC2(CCN(S(=O)(=O)C(C)(F)F)CC2)C1
InChIInChI=1S/C22H29F2NO3S/c1-14-10-15(2)19(16(3)11-14)20-17(4)12-22(13-18(20)26)6-8-25(9-7-22)29(27,28)21(5,23)24/h10-11H,6-9,12-13H2,1-5H3
InChIKeyAHWVYJDALOQOQW-UHFFFAOYSA-N
MW425.54 g/mol
LogP4.77
Rot. Bonds3

About 3-(1,1-difluoroethylsulfonyl)-8-methyl-9-(2,4,6-trimethylphenyl)-3-azaspiro[5.5]undec-8-en-10-one

3-(1,1-difluoroethylsulfonyl)-8-methyl-9-(2,4,6-trimethylphenyl)-3-azaspiro[5.5]undec-8-en-10-one (PubChem CID 139478039) has the molecular formula C22H29F2NO3S and a molecular weight of 425.54 g/mol. Its IUPAC name is 3-(1,1-difluoroethylsulfonyl)-8-methyl-9-(2,4,6-trimethylphenyl)-3-azaspiro[5.5]undec-8-en-10-one.

Molecular Properties

Compound Name3-(1,1-difluoroethylsulfonyl)-8-methyl-9-(2,4,6-trimethylphenyl)-3-azaspiro[5.5]undec-8-en-10-one
PubChem CID139478039
Molecular FormulaC22H29F2NO3S
Molecular Weight425.54 g/mol
Exact Mass425.18
IUPAC Name3-(1,1-difluoroethylsulfonyl)-8-methyl-9-(2,4,6-trimethylphenyl)-3-azaspiro[5.5]undec-8-en-10-one
SMILESCC1=C(c2c(C)cc(C)cc2C)C(=O)CC2(CCN(S(=O)(=O)C(C)(F)F)CC2)C1
InChIInChI=1S/C22H29F2NO3S/c1-14-10-15(2)19(16(3)11-14)20-17(4)12-22(13-18(20)26)6-8-25(9-7-22)29(27,28)21(5,23)24/h10-11H,6-9,12-13H2,1-5H3
InChIKeyAHWVYJDALOQOQW-UHFFFAOYSA-N
XLogP4.77
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(1,1-difluoroethylsulfonyl)-8-methyl-9-(2,4,6-trimethylphenyl)-3-azaspiro[5.5]undec-8-en-10-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 3-(1,1-difluoroethylsulfonyl)-8-methyl-9-(2,4,6-trimethylphenyl)-3-azaspiro[5.5]undec-8-en-10-one?
The IUPAC name of 3-(1,1-difluoroethylsulfonyl)-8-methyl-9-(2,4,6-trimethylphenyl)-3-azaspiro[5.5]undec-8-en-10-one (CID 139478039) is 3-(1,1-difluoroethylsulfonyl)-8-methyl-9-(2,4,6-trimethylphenyl)-3-azaspiro[5.5]undec-8-en-10-one.
What is the SMILES notation for 3-(1,1-difluoroethylsulfonyl)-8-methyl-9-(2,4,6-trimethylphenyl)-3-azaspiro[5.5]undec-8-en-10-one?
The canonical SMILES for 3-(1,1-difluoroethylsulfonyl)-8-methyl-9-(2,4,6-trimethylphenyl)-3-azaspiro[5.5]undec-8-en-10-one is CC1=C(c2c(C)cc(C)cc2C)C(=O)CC2(CCN(S(=O)(=O)C(C)(F)F)CC2)C1.
What is the InChIKey of 3-(1,1-difluoroethylsulfonyl)-8-methyl-9-(2,4,6-trimethylphenyl)-3-azaspiro[5.5]undec-8-en-10-one?
The InChIKey is AHWVYJDALOQOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2NO3S/c1-14-10-15(2)19(16(3)11-14)20-17(4)12-22(13-18(20)26)6-8-25(9-7-22)29(27,28)21(5,23)24/h10-11H,6-9,12-13H2,1-5H3.
What are the key properties of 3-(1,1-difluoroethylsulfonyl)-8-methyl-9-(2,4,6-trimethylphenyl)-3-azaspiro[5.5]undec-8-en-10-one?
3-(1,1-difluoroethylsulfonyl)-8-methyl-9-(2,4,6-trimethylphenyl)-3-azaspiro[5.5]undec-8-en-10-one has a molecular weight of 425.54 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethylsulfonyl)-8-methyl-9-(2,4,6-trimethylphenyl)-3-azaspiro[5.5]undec-8-en-10-one is sourced from PubChem (CID 139478039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).