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

C16H17F4N3O2 — CID 120883934

IUPACN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESO=C(Nc1ccc2c(c1F)CCNC2)C1CCC(C(F)(F)F)NC1=O
InChIInChI=1S/C16H17F4N3O2/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)
InChIKeyKKGSPJUNNBBXGV-UHFFFAOYSA-N
MW359.32 g/mol
LogP1.87
Rot. Bonds2

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

N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide (PubChem CID 120883934) has the molecular formula C16H17F4N3O2 and a molecular weight of 359.32 g/mol. Its IUPAC name is N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
PubChem CID120883934
Molecular FormulaC16H17F4N3O2
Molecular Weight359.32 g/mol
Exact Mass359.13
IUPAC NameN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESO=C(Nc1ccc2c(c1F)CCNC2)C1CCC(C(F)(F)F)NC1=O
InChIInChI=1S/C16H17F4N3O2/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)
InChIKeyKKGSPJUNNBBXGV-UHFFFAOYSA-N
XLogP1.87
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.32
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-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-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
The IUPAC name of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide (CID 120883934) is N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide.
What is the SMILES notation for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
The canonical SMILES for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide is 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?
The InChIKey is KKGSPJUNNBBXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F4N3O2/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).
What are the key properties of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide?
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide has a molecular weight of 359.32 g/mol, XLogP of 1.87, 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 is sourced from PubChem (CID 120883934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).