3-[4-[(7,7-dioxo-7λ6-thia-2-azaspiro[3.5]nonan-2-yl)methyl]-2-ethylphenyl]-8,8-difluoro-7-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol

C25H26F5NO3S — CID 166998947

IUPAC3-[4-[(7,7-dioxo-7λ6-thia-2-azaspiro[3.5]nonan-2-yl)methyl]-2-ethylphenyl]-8,8-difluoro-7-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol
SMILESCCc1cc(CN2CC3(CCS(=O)(=O)CC3)C2)ccc1-c1ccc2c(c1)C(F)(F)C2(O)C(F)(F)F
InChIInChI=1S/C25H26F5NO3S/c1-2-17-11-16(13-31-14-22(15-31)7-9-35(33,34)10-8-22)3-5-19(17)18-4-6-20-21(12-18)24(26,27)23(20,32)25(28,29)30/h3-6,11-12,32H,2,7-10,13-15H2,1H3
InChIKeyZJDRYKCXVIMFFE-UHFFFAOYSA-N
MW515.54 g/mol
LogP4.78
Rot. Bonds4

About 3-[4-[(7,7-dioxo-7λ6-thia-2-azaspiro[3.5]nonan-2-yl)methyl]-2-ethylphenyl]-8,8-difluoro-7-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol

3-[4-[(7,7-dioxo-7λ6-thia-2-azaspiro[3.5]nonan-2-yl)methyl]-2-ethylphenyl]-8,8-difluoro-7-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol (PubChem CID 166998947) has the molecular formula C25H26F5NO3S and a molecular weight of 515.54 g/mol. Its IUPAC name is 3-[4-[(7,7-dioxo-7λ6-thia-2-azaspiro[3.5]nonan-2-yl)methyl]-2-ethylphenyl]-8,8-difluoro-7-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol.

Molecular Properties

Compound Name3-[4-[(7,7-dioxo-7λ6-thia-2-azaspiro[3.5]nonan-2-yl)methyl]-2-ethylphenyl]-8,8-difluoro-7-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol
PubChem CID166998947
Molecular FormulaC25H26F5NO3S
Molecular Weight515.54 g/mol
Exact Mass515.16
IUPAC Name3-[4-[(7,7-dioxo-7λ6-thia-2-azaspiro[3.5]nonan-2-yl)methyl]-2-ethylphenyl]-8,8-difluoro-7-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol
SMILESCCc1cc(CN2CC3(CCS(=O)(=O)CC3)C2)ccc1-c1ccc2c(c1)C(F)(F)C2(O)C(F)(F)F
InChIInChI=1S/C25H26F5NO3S/c1-2-17-11-16(13-31-14-22(15-31)7-9-35(33,34)10-8-22)3-5-19(17)18-4-6-20-21(12-18)24(26,27)23(20,32)25(28,29)30/h3-6,11-12,32H,2,7-10,13-15H2,1H3
InChIKeyZJDRYKCXVIMFFE-UHFFFAOYSA-N
XLogP4.78
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.54
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-[(7,7-dioxo-7λ6-thia-2-azaspiro[3.5]nonan-2-yl)methyl]-2-ethylphenyl]-8,8-difluoro-7-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol with MolForge

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Related Compounds

2-[4-[4-(3,8-diazabicyclo[3.2.1]octan-8-ylmethyl)-2-ethylphenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 139490668
2,4-diethyl-1-(4-ethylphenyl)benzene
CID 102240206
5-[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]-N-[(4-ethylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
CID 122545399
5-(2,7-diazaspiro[3.5]nonan-2-ylmethyl)-2-(trifluoromethyl)benzoic acid;5-[[7-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]-2-(trifluoromethyl)benzoic acid
CID 158226467
1-benzyl-3,3-difluoro-5,5-dimethylpiperidin-4-ol
CID 131168959
N-[3-[[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methyl]phenyl]acetamide
CID 75494688
1-[(3,4-diethylphenyl)methyl]pyrrolidine
CID 170618261
3-[3-ethyl-4-[3-ethyl-4-(4-methylphenyl)phenyl]phenyl]propan-1-ol
CID 118150545
1-[(4-chloro-3-fluorophenyl)methyl]-3-methylazetidin-3-ol
CID 107886027
ethane;2-[1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-3-fluoro-4-methylpiperidin-4-yl]acetonitrile
CID 145394804
1,1,1-trifluoropropan-2-yl 2-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 157096185
1-[[4-(3,5-dimethylphenyl)phenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046108

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(7,7-dioxo-7λ6-thia-2-azaspiro[3.5]nonan-2-yl)methyl]-2-ethylphenyl]-8,8-difluoro-7-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol?
The IUPAC name of 3-[4-[(7,7-dioxo-7λ6-thia-2-azaspiro[3.5]nonan-2-yl)methyl]-2-ethylphenyl]-8,8-difluoro-7-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol (CID 166998947) is 3-[4-[(7,7-dioxo-7λ6-thia-2-azaspiro[3.5]nonan-2-yl)methyl]-2-ethylphenyl]-8,8-difluoro-7-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol.
What is the SMILES notation for 3-[4-[(7,7-dioxo-7λ6-thia-2-azaspiro[3.5]nonan-2-yl)methyl]-2-ethylphenyl]-8,8-difluoro-7-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol?
The canonical SMILES for 3-[4-[(7,7-dioxo-7λ6-thia-2-azaspiro[3.5]nonan-2-yl)methyl]-2-ethylphenyl]-8,8-difluoro-7-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol is CCc1cc(CN2CC3(CCS(=O)(=O)CC3)C2)ccc1-c1ccc2c(c1)C(F)(F)C2(O)C(F)(F)F.
What is the InChIKey of 3-[4-[(7,7-dioxo-7λ6-thia-2-azaspiro[3.5]nonan-2-yl)methyl]-2-ethylphenyl]-8,8-difluoro-7-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol?
The InChIKey is ZJDRYKCXVIMFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F5NO3S/c1-2-17-11-16(13-31-14-22(15-31)7-9-35(33,34)10-8-22)3-5-19(17)18-4-6-20-21(12-18)24(26,27)23(20,32)25(28,29)30/h3-6,11-12,32H,2,7-10,13-15H2,1H3.
What are the key properties of 3-[4-[(7,7-dioxo-7λ6-thia-2-azaspiro[3.5]nonan-2-yl)methyl]-2-ethylphenyl]-8,8-difluoro-7-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol?
3-[4-[(7,7-dioxo-7λ6-thia-2-azaspiro[3.5]nonan-2-yl)methyl]-2-ethylphenyl]-8,8-difluoro-7-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol has a molecular weight of 515.54 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(7,7-dioxo-7λ6-thia-2-azaspiro[3.5]nonan-2-yl)methyl]-2-ethylphenyl]-8,8-difluoro-7-(trifluoromethyl)bicyclo[4.2.0]octa-1(6),2,4-trien-7-ol is sourced from PubChem (CID 166998947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).