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

C23H18F3NO3S — CID 67460067

IUPAC3-[3-(trifluoromethyl)phenyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione
SMILESO=C1C(=O)c2ccccc2C2=C1SC(c1cccc(C(F)(F)F)c1)C1(CCNCC1)O2
InChIInChI=1S/C23H18F3NO3S/c24-23(25,26)14-5-3-4-13(12-14)21-22(8-10-27-11-9-22)30-19-16-7-2-1-6-15(16)17(28)18(29)20(19)31-21/h1-7,12,21,27H,8-11H2
InChIKeyBPZJWHDRRJLROD-UHFFFAOYSA-N
MW445.46 g/mol
LogP4.77
Rot. Bonds1

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

3-[3-(trifluoromethyl)phenyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione (PubChem CID 67460067) has the molecular formula C23H18F3NO3S and a molecular weight of 445.46 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)phenyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)phenyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione
PubChem CID67460067
Molecular FormulaC23H18F3NO3S
Molecular Weight445.46 g/mol
Exact Mass445.10
IUPAC Name3-[3-(trifluoromethyl)phenyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione
SMILESO=C1C(=O)c2ccccc2C2=C1SC(c1cccc(C(F)(F)F)c1)C1(CCNCC1)O2
InChIInChI=1S/C23H18F3NO3S/c24-23(25,26)14-5-3-4-13(12-14)21-22(8-10-27-11-9-22)30-19-16-7-2-1-6-15(16)17(28)18(29)20(19)31-21/h1-7,12,21,27H,8-11H2
InChIKeyBPZJWHDRRJLROD-UHFFFAOYSA-N
XLogP4.77
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 ≤ 54.77
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)phenyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione?
The IUPAC name of 3-[3-(trifluoromethyl)phenyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione (CID 67460067) is 3-[3-(trifluoromethyl)phenyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione.
What is the SMILES notation for 3-[3-(trifluoromethyl)phenyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione?
The canonical SMILES for 3-[3-(trifluoromethyl)phenyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione is O=C1C(=O)c2ccccc2C2=C1SC(c1cccc(C(F)(F)F)c1)C1(CCNCC1)O2.
What is the InChIKey of 3-[3-(trifluoromethyl)phenyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione?
The InChIKey is BPZJWHDRRJLROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3NO3S/c24-23(25,26)14-5-3-4-13(12-14)21-22(8-10-27-11-9-22)30-19-16-7-2-1-6-15(16)17(28)18(29)20(19)31-21/h1-7,12,21,27H,8-11H2.
What are the key properties of 3-[3-(trifluoromethyl)phenyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione?
3-[3-(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 4.77, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)phenyl]spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidine]-5,6-dione is sourced from PubChem (CID 67460067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).