3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone

C23H25F3N2O3S — CID 58210598

IUPAC3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone
SMILESO=C(c1cccc(CS(=O)(=O)c2cccc(C(F)(F)F)c2)n1)N1CCCC2CCCCC21
InChIInChI=1S/C23H25F3N2O3S/c24-23(25,26)17-8-3-10-19(14-17)32(30,31)15-18-9-4-11-20(27-18)22(29)28-13-5-7-16-6-1-2-12-21(16)28/h3-4,8-11,14,16,21H,1-2,5-7,12-13,15H2
InChIKeyQXTDTUUZHCNHLO-UHFFFAOYSA-N
MW466.53 g/mol
LogP4.87
Rot. Bonds4

About 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone

3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone (PubChem CID 58210598) has the molecular formula C23H25F3N2O3S and a molecular weight of 466.53 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone
PubChem CID58210598
Molecular FormulaC23H25F3N2O3S
Molecular Weight466.53 g/mol
Exact Mass466.15
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone
SMILESO=C(c1cccc(CS(=O)(=O)c2cccc(C(F)(F)F)c2)n1)N1CCCC2CCCCC21
InChIInChI=1S/C23H25F3N2O3S/c24-23(25,26)17-8-3-10-19(14-17)32(30,31)15-18-9-4-11-20(27-18)22(29)28-13-5-7-16-6-1-2-12-21(16)28/h3-4,8-11,14,16,21H,1-2,5-7,12-13,15H2
InChIKeyQXTDTUUZHCNHLO-UHFFFAOYSA-N
XLogP4.87
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone 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 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone (CID 58210598) is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone is O=C(c1cccc(CS(=O)(=O)c2cccc(C(F)(F)F)c2)n1)N1CCCC2CCCCC21.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone?
The InChIKey is QXTDTUUZHCNHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O3S/c24-23(25,26)17-8-3-10-19(14-17)32(30,31)15-18-9-4-11-20(27-18)22(29)28-13-5-7-16-6-1-2-12-21(16)28/h3-4,8-11,14,16,21H,1-2,5-7,12-13,15H2.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone?
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone has a molecular weight of 466.53 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone is sourced from PubChem (CID 58210598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).