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

C18H21F3N2O2S — CID 171904000

IUPACN-(2,6-dimethyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESCc1ccc2c(c1)C(NC(=O)C1CCC(C(F)(F)F)NC1=O)CC(C)S2
InChIInChI=1S/C18H21F3N2O2S/c1-9-3-5-14-12(7-9)13(8-10(2)26-14)22-16(24)11-4-6-15(18(19,20)21)23-17(11)25/h3,5,7,10-11,13,15H,4,6,8H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyBIJKHTQLAZYANU-UHFFFAOYSA-N
MW386.44 g/mol
LogP3.49
Rot. Bonds2

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

N-(2,6-dimethyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide (PubChem CID 171904000) has the molecular formula C18H21F3N2O2S and a molecular weight of 386.44 g/mol. Its IUPAC name is N-(2,6-dimethyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(2,6-dimethyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
PubChem CID171904000
Molecular FormulaC18H21F3N2O2S
Molecular Weight386.44 g/mol
Exact Mass386.13
IUPAC NameN-(2,6-dimethyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESCc1ccc2c(c1)C(NC(=O)C1CCC(C(F)(F)F)NC1=O)CC(C)S2
InChIInChI=1S/C18H21F3N2O2S/c1-9-3-5-14-12(7-9)13(8-10(2)26-14)22-16(24)11-4-6-15(18(19,20)21)23-17(11)25/h3,5,7,10-11,13,15H,4,6,8H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyBIJKHTQLAZYANU-UHFFFAOYSA-N
XLogP3.49
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 53.49
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-(2,6-dimethyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
The IUPAC name of N-(2,6-dimethyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide (CID 171904000) is N-(2,6-dimethyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide.
What is the SMILES notation for N-(2,6-dimethyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
The canonical SMILES for N-(2,6-dimethyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide is Cc1ccc2c(c1)C(NC(=O)C1CCC(C(F)(F)F)NC1=O)CC(C)S2.
What is the InChIKey of N-(2,6-dimethyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
The InChIKey is BIJKHTQLAZYANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O2S/c1-9-3-5-14-12(7-9)13(8-10(2)26-14)22-16(24)11-4-6-15(18(19,20)21)23-17(11)25/h3,5,7,10-11,13,15H,4,6,8H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of N-(2,6-dimethyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
N-(2,6-dimethyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide has a molecular weight of 386.44 g/mol, XLogP of 3.49, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide is sourced from PubChem (CID 171904000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).