2-oxo-N-(9H-thioxanthen-9-yl)-6-(trifluoromethyl)piperidine-3-carboxamide

C20H17F3N2O2S — CID 171903775

IUPAC2-oxo-N-(9H-thioxanthen-9-yl)-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESO=C(NC1c2ccccc2Sc2ccccc21)C1CCC(C(F)(F)F)NC1=O
InChIInChI=1S/C20H17F3N2O2S/c21-20(22,23)16-10-9-13(18(26)24-16)19(27)25-17-11-5-1-3-7-14(11)28-15-8-4-2-6-12(15)17/h1-8,13,16-17H,9-10H2,(H,24,26)(H,25,27)
InChIKeyLHZNFSVIMZVRPQ-UHFFFAOYSA-N
MW406.43 g/mol
LogP3.81
Rot. Bonds2

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

2-oxo-N-(9H-thioxanthen-9-yl)-6-(trifluoromethyl)piperidine-3-carboxamide (PubChem CID 171903775) has the molecular formula C20H17F3N2O2S and a molecular weight of 406.43 g/mol. Its IUPAC name is 2-oxo-N-(9H-thioxanthen-9-yl)-6-(trifluoromethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name2-oxo-N-(9H-thioxanthen-9-yl)-6-(trifluoromethyl)piperidine-3-carboxamide
PubChem CID171903775
Molecular FormulaC20H17F3N2O2S
Molecular Weight406.43 g/mol
Exact Mass406.10
IUPAC Name2-oxo-N-(9H-thioxanthen-9-yl)-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESO=C(NC1c2ccccc2Sc2ccccc21)C1CCC(C(F)(F)F)NC1=O
InChIInChI=1S/C20H17F3N2O2S/c21-20(22,23)16-10-9-13(18(26)24-16)19(27)25-17-11-5-1-3-7-14(11)28-15-8-4-2-6-12(15)17/h1-8,13,16-17H,9-10H2,(H,24,26)(H,25,27)
InChIKeyLHZNFSVIMZVRPQ-UHFFFAOYSA-N
XLogP3.81
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-(9H-thioxanthen-9-yl)-6-(trifluoromethyl)piperidine-3-carboxamide?
The IUPAC name of 2-oxo-N-(9H-thioxanthen-9-yl)-6-(trifluoromethyl)piperidine-3-carboxamide (CID 171903775) is 2-oxo-N-(9H-thioxanthen-9-yl)-6-(trifluoromethyl)piperidine-3-carboxamide.
What is the SMILES notation for 2-oxo-N-(9H-thioxanthen-9-yl)-6-(trifluoromethyl)piperidine-3-carboxamide?
The canonical SMILES for 2-oxo-N-(9H-thioxanthen-9-yl)-6-(trifluoromethyl)piperidine-3-carboxamide is O=C(NC1c2ccccc2Sc2ccccc21)C1CCC(C(F)(F)F)NC1=O.
What is the InChIKey of 2-oxo-N-(9H-thioxanthen-9-yl)-6-(trifluoromethyl)piperidine-3-carboxamide?
The InChIKey is LHZNFSVIMZVRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O2S/c21-20(22,23)16-10-9-13(18(26)24-16)19(27)25-17-11-5-1-3-7-14(11)28-15-8-4-2-6-12(15)17/h1-8,13,16-17H,9-10H2,(H,24,26)(H,25,27).
What are the key properties of 2-oxo-N-(9H-thioxanthen-9-yl)-6-(trifluoromethyl)piperidine-3-carboxamide?
2-oxo-N-(9H-thioxanthen-9-yl)-6-(trifluoromethyl)piperidine-3-carboxamide has a molecular weight of 406.43 g/mol, XLogP of 3.81, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-(9H-thioxanthen-9-yl)-6-(trifluoromethyl)piperidine-3-carboxamide is sourced from PubChem (CID 171903775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).