N-(3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide

C16H17F3N2O2S — CID 171903748

IUPACN-(3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESO=C(NC1CCSc2ccccc21)C1CCC(C(F)(F)F)NC1=O
InChIInChI=1S/C16H17F3N2O2S/c17-16(18,19)13-6-5-10(15(23)21-13)14(22)20-11-7-8-24-12-4-2-1-3-9(11)12/h1-4,10-11,13H,5-8H2,(H,20,22)(H,21,23)
InChIKeyDELVUQLIMNNANO-UHFFFAOYSA-N
MW358.39 g/mol
LogP2.80
Rot. Bonds2

About N-(3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide

N-(3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide (PubChem CID 171903748) has the molecular formula C16H17F3N2O2S and a molecular weight of 358.39 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
PubChem CID171903748
Molecular FormulaC16H17F3N2O2S
Molecular Weight358.39 g/mol
Exact Mass358.10
IUPAC NameN-(3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESO=C(NC1CCSc2ccccc21)C1CCC(C(F)(F)F)NC1=O
InChIInChI=1S/C16H17F3N2O2S/c17-16(18,19)13-6-5-10(15(23)21-13)14(22)20-11-7-8-24-12-4-2-1-3-9(11)12/h1-4,10-11,13H,5-8H2,(H,20,22)(H,21,23)
InChIKeyDELVUQLIMNNANO-UHFFFAOYSA-N
XLogP2.80
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.80
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 N-(3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
The IUPAC name of N-(3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide (CID 171903748) is N-(3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide.
What is the SMILES notation for N-(3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
The canonical SMILES for N-(3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide is O=C(NC1CCSc2ccccc21)C1CCC(C(F)(F)F)NC1=O.
What is the InChIKey of N-(3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
The InChIKey is DELVUQLIMNNANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O2S/c17-16(18,19)13-6-5-10(15(23)21-13)14(22)20-11-7-8-24-12-4-2-1-3-9(11)12/h1-4,10-11,13H,5-8H2,(H,20,22)(H,21,23).
What are the key properties of N-(3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
N-(3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide has a molecular weight of 358.39 g/mol, XLogP of 2.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide is sourced from PubChem (CID 171903748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).