N-[1-(4-methylphenyl)-2-(oxolan-2-yl)ethyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide

C20H25F3N2O3 — CID 171903985

IUPACN-[1-(4-methylphenyl)-2-(oxolan-2-yl)ethyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESCc1ccc(C(CC2CCCO2)NC(=O)C2CCC(C(F)(F)F)NC2=O)cc1
InChIInChI=1S/C20H25F3N2O3/c1-12-4-6-13(7-5-12)16(11-14-3-2-10-28-14)24-18(26)15-8-9-17(20(21,22)23)25-19(15)27/h4-7,14-17H,2-3,8-11H2,1H3,(H,24,26)(H,25,27)
InChIKeyGAAJYAMGOLZAOI-UHFFFAOYSA-N
MW398.43 g/mol
LogP3.18
Rot. Bonds5

About N-[1-(4-methylphenyl)-2-(oxolan-2-yl)ethyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide

N-[1-(4-methylphenyl)-2-(oxolan-2-yl)ethyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide (PubChem CID 171903985) has the molecular formula C20H25F3N2O3 and a molecular weight of 398.43 g/mol. Its IUPAC name is N-[1-(4-methylphenyl)-2-(oxolan-2-yl)ethyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(4-methylphenyl)-2-(oxolan-2-yl)ethyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
PubChem CID171903985
Molecular FormulaC20H25F3N2O3
Molecular Weight398.43 g/mol
Exact Mass398.18
IUPAC NameN-[1-(4-methylphenyl)-2-(oxolan-2-yl)ethyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESCc1ccc(C(CC2CCCO2)NC(=O)C2CCC(C(F)(F)F)NC2=O)cc1
InChIInChI=1S/C20H25F3N2O3/c1-12-4-6-13(7-5-12)16(11-14-3-2-10-28-14)24-18(26)15-8-9-17(20(21,22)23)25-19(15)27/h4-7,14-17H,2-3,8-11H2,1H3,(H,24,26)(H,25,27)
InChIKeyGAAJYAMGOLZAOI-UHFFFAOYSA-N
XLogP3.18
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.18
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-[1-(4-methylphenyl)-2-(oxolan-2-yl)ethyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
The IUPAC name of N-[1-(4-methylphenyl)-2-(oxolan-2-yl)ethyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide (CID 171903985) is N-[1-(4-methylphenyl)-2-(oxolan-2-yl)ethyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide.
What is the SMILES notation for N-[1-(4-methylphenyl)-2-(oxolan-2-yl)ethyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
The canonical SMILES for N-[1-(4-methylphenyl)-2-(oxolan-2-yl)ethyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide is Cc1ccc(C(CC2CCCO2)NC(=O)C2CCC(C(F)(F)F)NC2=O)cc1.
What is the InChIKey of N-[1-(4-methylphenyl)-2-(oxolan-2-yl)ethyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
The InChIKey is GAAJYAMGOLZAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N2O3/c1-12-4-6-13(7-5-12)16(11-14-3-2-10-28-14)24-18(26)15-8-9-17(20(21,22)23)25-19(15)27/h4-7,14-17H,2-3,8-11H2,1H3,(H,24,26)(H,25,27).
What are the key properties of N-[1-(4-methylphenyl)-2-(oxolan-2-yl)ethyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
N-[1-(4-methylphenyl)-2-(oxolan-2-yl)ethyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide has a molecular weight of 398.43 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylphenyl)-2-(oxolan-2-yl)ethyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide is sourced from PubChem (CID 171903985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).