9,9-dioxo-3-[4-(trifluoromethyl)-3-pyridinyl]-9λ6-thiabicyclo[3.3.1]nonan-3-ol

C14H16F3NO3S — CID 171954379

IUPAC9,9-dioxo-3-[4-(trifluoromethyl)-3-pyridinyl]-9λ6-thiabicyclo[3.3.1]nonan-3-ol
SMILESO=S1(=O)C2CCCC1CC(O)(c1cnccc1C(F)(F)F)C2
InChIInChI=1S/C14H16F3NO3S/c15-14(16,17)11-4-5-18-8-12(11)13(19)6-9-2-1-3-10(7-13)22(9,20)21/h4-5,8-10,19H,1-3,6-7H2
InChIKeyHBBQDHSHNITBRP-UHFFFAOYSA-N
MW335.35 g/mol
LogP2.42
Rot. Bonds1

About 9,9-dioxo-3-[4-(trifluoromethyl)-3-pyridinyl]-9λ6-thiabicyclo[3.3.1]nonan-3-ol

9,9-dioxo-3-[4-(trifluoromethyl)-3-pyridinyl]-9λ6-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171954379) has the molecular formula C14H16F3NO3S and a molecular weight of 335.35 g/mol. Its IUPAC name is 9,9-dioxo-3-[4-(trifluoromethyl)-3-pyridinyl]-9λ6-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name9,9-dioxo-3-[4-(trifluoromethyl)-3-pyridinyl]-9λ6-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171954379
Molecular FormulaC14H16F3NO3S
Molecular Weight335.35 g/mol
Exact Mass335.08
IUPAC Name9,9-dioxo-3-[4-(trifluoromethyl)-3-pyridinyl]-9λ6-thiabicyclo[3.3.1]nonan-3-ol
SMILESO=S1(=O)C2CCCC1CC(O)(c1cnccc1C(F)(F)F)C2
InChIInChI=1S/C14H16F3NO3S/c15-14(16,17)11-4-5-18-8-12(11)13(19)6-9-2-1-3-10(7-13)22(9,20)21/h4-5,8-10,19H,1-3,6-7H2
InChIKeyHBBQDHSHNITBRP-UHFFFAOYSA-N
XLogP2.42
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 9,9-dioxo-3-[4-(trifluoromethyl)-3-pyridinyl]-9λ6-thiabicyclo[3.3.1]nonan-3-ol with MolForge

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

Launch Full Analysis

Related Compounds

3-methoxy-1-[4-(trifluoromethyl)-3-pyridinyl]cyclobutan-1-ol
CID 106823883
4-(trifluoromethyl)-1-[4-(trifluoromethyl)-3-pyridinyl]cyclohexan-1-ol
CID 102707349
3-[4-(trifluoromethyl)-3-pyridinyl]azetidin-3-ol
CID 102707376
3-[3-fluoro-2-(trifluoromethyl)phenyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171963642
2,5-dimethyl-1-[4-(trifluoromethyl)-3-pyridinyl]cyclohexan-1-ol
CID 102707348
3-[4-methoxy-3-(trifluoromethyl)phenyl]-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171957019
3-(2,3-difluorophenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171958541
8,8-dioxo-3-[5-(trifluoromethyl)-2-pyridinyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171954420
3-(3,4-difluoro-2-methylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171961675
3-(3-fluoro-2-methylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171959029
1-[4-(trifluoromethyl)-3-pyridinyl]cyclopropan-1-amine
CID 112706938
benzyl 7-hydroxy-7-[4-(trifluoromethyl)-3-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171954385

Frequently Asked Questions

What is the IUPAC name of 9,9-dioxo-3-[4-(trifluoromethyl)-3-pyridinyl]-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 9,9-dioxo-3-[4-(trifluoromethyl)-3-pyridinyl]-9λ6-thiabicyclo[3.3.1]nonan-3-ol (CID 171954379) is 9,9-dioxo-3-[4-(trifluoromethyl)-3-pyridinyl]-9λ6-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 9,9-dioxo-3-[4-(trifluoromethyl)-3-pyridinyl]-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 9,9-dioxo-3-[4-(trifluoromethyl)-3-pyridinyl]-9λ6-thiabicyclo[3.3.1]nonan-3-ol is O=S1(=O)C2CCCC1CC(O)(c1cnccc1C(F)(F)F)C2.
What is the InChIKey of 9,9-dioxo-3-[4-(trifluoromethyl)-3-pyridinyl]-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is HBBQDHSHNITBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3S/c15-14(16,17)11-4-5-18-8-12(11)13(19)6-9-2-1-3-10(7-13)22(9,20)21/h4-5,8-10,19H,1-3,6-7H2.
What are the key properties of 9,9-dioxo-3-[4-(trifluoromethyl)-3-pyridinyl]-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
9,9-dioxo-3-[4-(trifluoromethyl)-3-pyridinyl]-9λ6-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 335.35 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dioxo-3-[4-(trifluoromethyl)-3-pyridinyl]-9λ6-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171954379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).