5-bromo-N-(3,6-dimethyl-9H-thioxanthen-9-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide

C22H20BrF3N2O2S — CID 171903865

IUPAC5-bromo-N-(3,6-dimethyl-9H-thioxanthen-9-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESCc1ccc2c(c1)Sc1cc(C)ccc1C2NC(=O)C1CC(Br)C(C(F)(F)F)NC1=O
InChIInChI=1S/C22H20BrF3N2O2S/c1-10-3-5-12-16(7-10)31-17-8-11(2)4-6-13(17)18(12)27-20(29)14-9-15(23)19(22(24,25)26)28-21(14)30/h3-8,14-15,18-19H,9H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyGLPYAGHZSMEEEV-UHFFFAOYSA-N
MW513.38 g/mol
LogP4.80
Rot. Bonds2

About 5-bromo-N-(3,6-dimethyl-9H-thioxanthen-9-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide

5-bromo-N-(3,6-dimethyl-9H-thioxanthen-9-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide (PubChem CID 171903865) has the molecular formula C22H20BrF3N2O2S and a molecular weight of 513.38 g/mol. Its IUPAC name is 5-bromo-N-(3,6-dimethyl-9H-thioxanthen-9-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(3,6-dimethyl-9H-thioxanthen-9-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
PubChem CID171903865
Molecular FormulaC22H20BrF3N2O2S
Molecular Weight513.38 g/mol
Exact Mass512.04
IUPAC Name5-bromo-N-(3,6-dimethyl-9H-thioxanthen-9-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESCc1ccc2c(c1)Sc1cc(C)ccc1C2NC(=O)C1CC(Br)C(C(F)(F)F)NC1=O
InChIInChI=1S/C22H20BrF3N2O2S/c1-10-3-5-12-16(7-10)31-17-8-11(2)4-6-13(17)18(12)27-20(29)14-9-15(23)19(22(24,25)26)28-21(14)30/h3-8,14-15,18-19H,9H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyGLPYAGHZSMEEEV-UHFFFAOYSA-N
XLogP4.80
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.38
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(3,6-dimethyl-9H-thioxanthen-9-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
The IUPAC name of 5-bromo-N-(3,6-dimethyl-9H-thioxanthen-9-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide (CID 171903865) is 5-bromo-N-(3,6-dimethyl-9H-thioxanthen-9-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide.
What is the SMILES notation for 5-bromo-N-(3,6-dimethyl-9H-thioxanthen-9-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
The canonical SMILES for 5-bromo-N-(3,6-dimethyl-9H-thioxanthen-9-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide is Cc1ccc2c(c1)Sc1cc(C)ccc1C2NC(=O)C1CC(Br)C(C(F)(F)F)NC1=O.
What is the InChIKey of 5-bromo-N-(3,6-dimethyl-9H-thioxanthen-9-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
The InChIKey is GLPYAGHZSMEEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrF3N2O2S/c1-10-3-5-12-16(7-10)31-17-8-11(2)4-6-13(17)18(12)27-20(29)14-9-15(23)19(22(24,25)26)28-21(14)30/h3-8,14-15,18-19H,9H2,1-2H3,(H,27,29)(H,28,30).
What are the key properties of 5-bromo-N-(3,6-dimethyl-9H-thioxanthen-9-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
5-bromo-N-(3,6-dimethyl-9H-thioxanthen-9-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide has a molecular weight of 513.38 g/mol, XLogP of 4.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3,6-dimethyl-9H-thioxanthen-9-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide is sourced from PubChem (CID 171903865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).