N-(7-methyl-2-propyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide

C20H25F3N2O2S — CID 171904027

IUPACN-(7-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)c2ccc(C)cc2S1
InChIInChI=1S/C20H25F3N2O2S/c1-3-4-12-10-15(13-6-5-11(2)9-16(13)28-12)24-18(26)14-7-8-17(20(21,22)23)25-19(14)27/h5-6,9,12,14-15,17H,3-4,7-8,10H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyJMWIIABBBWUZTI-UHFFFAOYSA-N
MW414.49 g/mol
LogP4.27
Rot. Bonds4

About N-(7-methyl-2-propyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide

N-(7-methyl-2-propyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide (PubChem CID 171904027) has the molecular formula C20H25F3N2O2S and a molecular weight of 414.49 g/mol. Its IUPAC name is N-(7-methyl-2-propyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(7-methyl-2-propyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
PubChem CID171904027
Molecular FormulaC20H25F3N2O2S
Molecular Weight414.49 g/mol
Exact Mass414.16
IUPAC NameN-(7-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)c2ccc(C)cc2S1
InChIInChI=1S/C20H25F3N2O2S/c1-3-4-12-10-15(13-6-5-11(2)9-16(13)28-12)24-18(26)14-7-8-17(20(21,22)23)25-19(14)27/h5-6,9,12,14-15,17H,3-4,7-8,10H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyJMWIIABBBWUZTI-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'}

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Frequently Asked Questions

What is the IUPAC name of N-(7-methyl-2-propyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
The IUPAC name of N-(7-methyl-2-propyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide (CID 171904027) is N-(7-methyl-2-propyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide.
What is the SMILES notation for N-(7-methyl-2-propyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
The canonical SMILES for N-(7-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)c2ccc(C)cc2S1.
What is the InChIKey of N-(7-methyl-2-propyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
The InChIKey is JMWIIABBBWUZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N2O2S/c1-3-4-12-10-15(13-6-5-11(2)9-16(13)28-12)24-18(26)14-7-8-17(20(21,22)23)25-19(14)27/h5-6,9,12,14-15,17H,3-4,7-8,10H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of N-(7-methyl-2-propyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
N-(7-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-(7-methyl-2-propyl-3,4-dihydro-2H-thiochromen-4-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide is sourced from PubChem (CID 171904027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).