N-(2-methylbut-3-yn-2-yl)-4-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]pyridine-2-carboxamide

C21H19F3N2O2 — CID 162222844

IUPACN-(2-methylbut-3-yn-2-yl)-4-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]pyridine-2-carboxamide
SMILESC#CC(C)(C)NC(=O)c1cc(CC(=O)Cc2cccc(C(F)(F)F)c2)ccn1
InChIInChI=1S/C21H19F3N2O2/c1-4-20(2,3)26-19(28)18-13-15(8-9-25-18)12-17(27)11-14-6-5-7-16(10-14)21(22,23)24/h1,5-10,13H,11-12H2,2-3H3,(H,26,28)
InChIKeyZUIZYKWFIQIXHI-UHFFFAOYSA-N
MW388.39 g/mol
LogP3.60
Rot. Bonds6

About N-(2-methylbut-3-yn-2-yl)-4-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]pyridine-2-carboxamide

N-(2-methylbut-3-yn-2-yl)-4-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]pyridine-2-carboxamide (PubChem CID 162222844) has the molecular formula C21H19F3N2O2 and a molecular weight of 388.39 g/mol. Its IUPAC name is N-(2-methylbut-3-yn-2-yl)-4-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(2-methylbut-3-yn-2-yl)-4-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]pyridine-2-carboxamide
PubChem CID162222844
Molecular FormulaC21H19F3N2O2
Molecular Weight388.39 g/mol
Exact Mass388.14
IUPAC NameN-(2-methylbut-3-yn-2-yl)-4-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]pyridine-2-carboxamide
SMILESC#CC(C)(C)NC(=O)c1cc(CC(=O)Cc2cccc(C(F)(F)F)c2)ccn1
InChIInChI=1S/C21H19F3N2O2/c1-4-20(2,3)26-19(28)18-13-15(8-9-25-18)12-17(27)11-14-6-5-7-16(10-14)21(22,23)24/h1,5-10,13H,11-12H2,2-3H3,(H,26,28)
InChIKeyZUIZYKWFIQIXHI-UHFFFAOYSA-N
XLogP3.60
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

VU0424465
CID 53384864
N-(3-(trifluoromethyl)phenyl)pyridine-2-carboxamide
CID 2306530
N-(3,5-bis(trifluoromethyl)benzyl)-N,7-dimethyl-8-oxo-5-p-tolyl-7,8-dihydro-1,7-naphthyridine-6-carboxamide
CID 9871754
N-methyl-5-(2-(2-methyl-5-((3-(trifluoromethyl)phenyl)carbamoyl)phenyl)ethynyl)picolinamide
CID 11669282
3-[6-(But-3-En-1-Yl)-7-Oxo-6,7-Dihydro-1h-Pyrrolo[2,3-C]pyridin-4-Yl]-N,N-Dimethylbenzamide
CID 119081691
3-{6-[(2e)-But-2-En-1-Yl]-7-Oxo-6,7-Dihydro-1h-Pyrrolo[2,3-C]pyridin-4-Yl}-N,N-Dimethylbenzamide
CID 121335190
5-((3-fluorophenyl)ethynyl)-N-(3-methyloxetan-3-yl)picolinamide
CID 53382545
5-(4-Fluoro-phenyl)-7-methyl-8-oxo-7,8-dihydro-[1,7]naphthyridine-6-carboxylic acid (3,5-bis-trifluoromethyl-benzyl)-methyl-amide
CID 9871891
7-Methyl-8-oxo-5-phenyl-7,8-dihydro-[1,7]naphthyridine-6-carboxylic acid (3,5-bis-trifluoromethyl-benzyl)-methyl-amide
CID 10369373
Cathepsin Inhibitor, Column 2 Row 1
CID 71463525
Cathepsin Inhibitor, Column 2 Row 2
CID 71463526
Cathepsin Inhibitor, Column 2 Row 3
CID 71463527

Frequently Asked Questions

What is the IUPAC name of N-(2-methylbut-3-yn-2-yl)-4-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]pyridine-2-carboxamide?
The IUPAC name of N-(2-methylbut-3-yn-2-yl)-4-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]pyridine-2-carboxamide (CID 162222844) is N-(2-methylbut-3-yn-2-yl)-4-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]pyridine-2-carboxamide.
What is the SMILES notation for N-(2-methylbut-3-yn-2-yl)-4-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]pyridine-2-carboxamide?
The canonical SMILES for N-(2-methylbut-3-yn-2-yl)-4-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]pyridine-2-carboxamide is C#CC(C)(C)NC(=O)c1cc(CC(=O)Cc2cccc(C(F)(F)F)c2)ccn1.
What is the InChIKey of N-(2-methylbut-3-yn-2-yl)-4-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]pyridine-2-carboxamide?
The InChIKey is ZUIZYKWFIQIXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O2/c1-4-20(2,3)26-19(28)18-13-15(8-9-25-18)12-17(27)11-14-6-5-7-16(10-14)21(22,23)24/h1,5-10,13H,11-12H2,2-3H3,(H,26,28).
What are the key properties of N-(2-methylbut-3-yn-2-yl)-4-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]pyridine-2-carboxamide?
N-(2-methylbut-3-yn-2-yl)-4-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]pyridine-2-carboxamide has a molecular weight of 388.39 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylbut-3-yn-2-yl)-4-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]pyridine-2-carboxamide is sourced from PubChem (CID 162222844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).