9-[4-(trifluoromethyl)phenyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione

C23H18F3NO3S — CID 58244751

IUPAC9-[4-(trifluoromethyl)phenyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione
SMILESO=C1C(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2C2=C1SCC1(CCNCC1)O2
InChIInChI=1S/C23H18F3NO3S/c24-23(25,26)15-4-1-13(2-5-15)14-3-6-16-17(11-14)20-21(19(29)18(16)28)31-12-22(30-20)7-9-27-10-8-22/h1-6,11,27H,7-10,12H2
InChIKeyKGGQJLRLLMUJHD-UHFFFAOYSA-N
MW445.46 g/mol
LogP4.69
Rot. Bonds1

About 9-[4-(trifluoromethyl)phenyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione

9-[4-(trifluoromethyl)phenyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione (PubChem CID 58244751) has the molecular formula C23H18F3NO3S and a molecular weight of 445.46 g/mol. Its IUPAC name is 9-[4-(trifluoromethyl)phenyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione.

Molecular Properties

Compound Name9-[4-(trifluoromethyl)phenyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione
PubChem CID58244751
Molecular FormulaC23H18F3NO3S
Molecular Weight445.46 g/mol
Exact Mass445.10
IUPAC Name9-[4-(trifluoromethyl)phenyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione
SMILESO=C1C(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2C2=C1SCC1(CCNCC1)O2
InChIInChI=1S/C23H18F3NO3S/c24-23(25,26)15-4-1-13(2-5-15)14-3-6-16-17(11-14)20-21(19(29)18(16)28)31-12-22(30-20)7-9-27-10-8-22/h1-6,11,27H,7-10,12H2
InChIKeyKGGQJLRLLMUJHD-UHFFFAOYSA-N
XLogP4.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 9-[4-(trifluoromethyl)phenyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione 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 9-[4-(trifluoromethyl)phenyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione?
The IUPAC name of 9-[4-(trifluoromethyl)phenyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione (CID 58244751) is 9-[4-(trifluoromethyl)phenyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione.
What is the SMILES notation for 9-[4-(trifluoromethyl)phenyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione?
The canonical SMILES for 9-[4-(trifluoromethyl)phenyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione is O=C1C(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2C2=C1SCC1(CCNCC1)O2.
What is the InChIKey of 9-[4-(trifluoromethyl)phenyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione?
The InChIKey is KGGQJLRLLMUJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3NO3S/c24-23(25,26)15-4-1-13(2-5-15)14-3-6-16-17(11-14)20-21(19(29)18(16)28)31-12-22(30-20)7-9-27-10-8-22/h1-6,11,27H,7-10,12H2.
What are the key properties of 9-[4-(trifluoromethyl)phenyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione?
9-[4-(trifluoromethyl)phenyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione has a molecular weight of 445.46 g/mol, XLogP of 4.69, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(trifluoromethyl)phenyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione is sourced from PubChem (CID 58244751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).