5-[[2-methyl-1-[3-(trifluoromethyl)phenyl]propyl]carbamoyl]pyrazine-2-carboxylic acid

C17H16F3N3O3 — CID 120685456

IUPAC5-[[2-methyl-1-[3-(trifluoromethyl)phenyl]propyl]carbamoyl]pyrazine-2-carboxylic acid
SMILESCC(C)C(NC(=O)c1cnc(C(=O)O)cn1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H16F3N3O3/c1-9(2)14(10-4-3-5-11(6-10)17(18,19)20)23-15(24)12-7-22-13(8-21-12)16(25)26/h3-9,14H,1-2H3,(H,23,24)(H,25,26)
InChIKeyODOQTVHQQAEUEI-UHFFFAOYSA-N
MW367.33 g/mol
LogP3.32
Rot. Bonds5

About 5-[[2-methyl-1-[3-(trifluoromethyl)phenyl]propyl]carbamoyl]pyrazine-2-carboxylic acid

5-[[2-methyl-1-[3-(trifluoromethyl)phenyl]propyl]carbamoyl]pyrazine-2-carboxylic acid (PubChem CID 120685456) has the molecular formula C17H16F3N3O3 and a molecular weight of 367.33 g/mol. Its IUPAC name is 5-[[2-methyl-1-[3-(trifluoromethyl)phenyl]propyl]carbamoyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-methyl-1-[3-(trifluoromethyl)phenyl]propyl]carbamoyl]pyrazine-2-carboxylic acid
PubChem CID120685456
Molecular FormulaC17H16F3N3O3
Molecular Weight367.33 g/mol
Exact Mass367.11
IUPAC Name5-[[2-methyl-1-[3-(trifluoromethyl)phenyl]propyl]carbamoyl]pyrazine-2-carboxylic acid
SMILESCC(C)C(NC(=O)c1cnc(C(=O)O)cn1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H16F3N3O3/c1-9(2)14(10-4-3-5-11(6-10)17(18,19)20)23-15(24)12-7-22-13(8-21-12)16(25)26/h3-9,14H,1-2H3,(H,23,24)(H,25,26)
InChIKeyODOQTVHQQAEUEI-UHFFFAOYSA-N
XLogP3.32
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-N-(4-phenylbutan-2-yl)pyrazine-2-carboxamide
CID 4078603
5-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrazine-2-carboxamide
CID 8151555
N-[1-(4-propylphenyl)ethyl]pyrazine-2-carboxamide
CID 3245347
(2S)-4-methyl-2-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]pentanoic acid
CID 67285588
[(1R)-3-methyl-1-[[(2S)-2-(pyrazine-2-carbonylamino)-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]butyl]boronic acid
CID 127027565
5-[2-(3-fluorophenyl)ethynyl]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyrazine-2-carboxamide
CID 72714315
N-(1,2-diphenylethyl)-5-methylpyrazine-2-carboxamide
CID 16286481
[2-Oxo-2-(1-phenylethylamino)ethyl] 5-methylpyrazine-2-carboxylate
CID 4440417
3-{[(4-Methylbenzyl)amino]carbonyl}pyrazine-2-carboxylic acid
CID 20867000
N-(Pyrazinylcarbonyl)-L-phenylalanine
CID 15042559
N-(1-phenylethyl)pyrazine-2-carboxamide
CID 2932512
N-[(3S,4R)-1-[(2,4-difluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]pyrazine-2-carboxamide
CID 124050282

Frequently Asked Questions

What is the IUPAC name of 5-[[2-methyl-1-[3-(trifluoromethyl)phenyl]propyl]carbamoyl]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[[2-methyl-1-[3-(trifluoromethyl)phenyl]propyl]carbamoyl]pyrazine-2-carboxylic acid (CID 120685456) is 5-[[2-methyl-1-[3-(trifluoromethyl)phenyl]propyl]carbamoyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[[2-methyl-1-[3-(trifluoromethyl)phenyl]propyl]carbamoyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[[2-methyl-1-[3-(trifluoromethyl)phenyl]propyl]carbamoyl]pyrazine-2-carboxylic acid is CC(C)C(NC(=O)c1cnc(C(=O)O)cn1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-[[2-methyl-1-[3-(trifluoromethyl)phenyl]propyl]carbamoyl]pyrazine-2-carboxylic acid?
The InChIKey is ODOQTVHQQAEUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O3/c1-9(2)14(10-4-3-5-11(6-10)17(18,19)20)23-15(24)12-7-22-13(8-21-12)16(25)26/h3-9,14H,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 5-[[2-methyl-1-[3-(trifluoromethyl)phenyl]propyl]carbamoyl]pyrazine-2-carboxylic acid?
5-[[2-methyl-1-[3-(trifluoromethyl)phenyl]propyl]carbamoyl]pyrazine-2-carboxylic acid has a molecular weight of 367.33 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-methyl-1-[3-(trifluoromethyl)phenyl]propyl]carbamoyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 120685456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).