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

C20H25F3N2O2S — CID 171904021

IUPACN-(6-methyl-2-propyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESCCCC1CC(NC(=O)C2CCC(C(F)(F)F)NC2=O)c2cc(C)ccc2S1
InChIInChI=1S/C20H25F3N2O2S/c1-3-4-12-10-15(14-9-11(2)5-7-16(14)28-12)24-18(26)13-6-8-17(20(21,22)23)25-19(13)27/h5,7,9,12-13,15,17H,3-4,6,8,10H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyCFRLVLMPJDLGKG-UHFFFAOYSA-N
MW414.49 g/mol
LogP4.27
Rot. Bonds4

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

N-(6-methyl-2-propyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide (PubChem CID 171904021) has the molecular formula C20H25F3N2O2S and a molecular weight of 414.49 g/mol. Its IUPAC name is N-(6-methyl-2-propyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(6-methyl-2-propyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
PubChem CID171904021
Molecular FormulaC20H25F3N2O2S
Molecular Weight414.49 g/mol
Exact Mass414.16
IUPAC NameN-(6-methyl-2-propyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESCCCC1CC(NC(=O)C2CCC(C(F)(F)F)NC2=O)c2cc(C)ccc2S1
InChIInChI=1S/C20H25F3N2O2S/c1-3-4-12-10-15(14-9-11(2)5-7-16(14)28-12)24-18(26)13-6-8-17(20(21,22)23)25-19(13)27/h5,7,9,12-13,15,17H,3-4,6,8,10H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyCFRLVLMPJDLGKG-UHFFFAOYSA-N
XLogP4.27
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(6-methyl-2-propyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-2-propyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
The IUPAC name of N-(6-methyl-2-propyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide (CID 171904021) is N-(6-methyl-2-propyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide.
What is the SMILES notation for N-(6-methyl-2-propyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
The canonical SMILES for N-(6-methyl-2-propyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide is CCCC1CC(NC(=O)C2CCC(C(F)(F)F)NC2=O)c2cc(C)ccc2S1.
What is the InChIKey of N-(6-methyl-2-propyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
The InChIKey is CFRLVLMPJDLGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N2O2S/c1-3-4-12-10-15(14-9-11(2)5-7-16(14)28-12)24-18(26)13-6-8-17(20(21,22)23)25-19(13)27/h5,7,9,12-13,15,17H,3-4,6,8,10H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of N-(6-methyl-2-propyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
N-(6-methyl-2-propyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide has a molecular weight of 414.49 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-2-propyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide is sourced from PubChem (CID 171904021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).