N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide;hydrochloride

C16H18ClF4N3O2 — CID 120883933

IUPACN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide;hydrochloride
SMILESCl.O=C(Nc1ccc2c(c1F)CCNC2)C1CCC(C(F)(F)F)NC1=O
InChIInChI=1S/C16H17F4N3O2.ClH/c17-13-9-5-6-21-7-8(9)1-3-11(13)22-14(24)10-2-4-12(16(18,19)20)23-15(10)25;/h1,3,10,12,21H,2,4-7H2,(H,22,24)(H,23,25);1H
InChIKeyPQGUCNFQDOOFII-UHFFFAOYSA-N
MW395.78 g/mol
LogP2.29
Rot. Bonds2

About N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide;hydrochloride

N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide;hydrochloride (PubChem CID 120883933) has the molecular formula C16H18ClF4N3O2 and a molecular weight of 395.78 g/mol. Its IUPAC name is N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide;hydrochloride
PubChem CID120883933
Molecular FormulaC16H18ClF4N3O2
Molecular Weight395.78 g/mol
Exact Mass395.10
IUPAC NameN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide;hydrochloride
SMILESCl.O=C(Nc1ccc2c(c1F)CCNC2)C1CCC(C(F)(F)F)NC1=O
InChIInChI=1S/C16H17F4N3O2.ClH/c17-13-9-5-6-21-7-8(9)1-3-11(13)22-14(24)10-2-4-12(16(18,19)20)23-15(10)25;/h1,3,10,12,21H,2,4-7H2,(H,22,24)(H,23,25);1H
InChIKeyPQGUCNFQDOOFII-UHFFFAOYSA-N
XLogP2.29
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.78
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
CID 120883934
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)cyclobutanecarboxamide;hydrochloride
CID 120883833
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)cyclopentanecarboxamide
CID 120883420
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-methylpiperidine-4-carboxamide
CID 120882858
(4R)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxo-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 120882971
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)thiolane-2-carboxamide;hydrochloride
CID 120881587
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-6-oxopiperidine-3-carboxamide
CID 120883928
1-tert-butyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 120882525
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,4-dihydro-2H-thiochromene-4-carboxamide
CID 120882268
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)oxane-2-carboxamide
CID 120882416
1-ethyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 120881653
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-phenylcyclohexane-1-carboxamide
CID 120883246

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide;hydrochloride?
The IUPAC name of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide;hydrochloride (CID 120883933) is N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide;hydrochloride?
The canonical SMILES for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide;hydrochloride is Cl.O=C(Nc1ccc2c(c1F)CCNC2)C1CCC(C(F)(F)F)NC1=O.
What is the InChIKey of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide;hydrochloride?
The InChIKey is PQGUCNFQDOOFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F4N3O2.ClH/c17-13-9-5-6-21-7-8(9)1-3-11(13)22-14(24)10-2-4-12(16(18,19)20)23-15(10)25;/h1,3,10,12,21H,2,4-7H2,(H,22,24)(H,23,25);1H.
What are the key properties of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide;hydrochloride?
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide;hydrochloride has a molecular weight of 395.78 g/mol, XLogP of 2.29, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120883933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).