5-[[2,2,2-trifluoro-1-(3-methylphenyl)ethyl]carbamoyl]pyrazine-2-carboxylic acid

C15H12F3N3O3 — CID 166231905

IUPAC5-[[2,2,2-trifluoro-1-(3-methylphenyl)ethyl]carbamoyl]pyrazine-2-carboxylic acid
SMILESCc1cccc(C(NC(=O)c2cnc(C(=O)O)cn2)C(F)(F)F)c1
InChIInChI=1S/C15H12F3N3O3/c1-8-3-2-4-9(5-8)12(15(16,17)18)21-13(22)10-6-20-11(7-19-10)14(23)24/h2-7,12H,1H3,(H,21,22)(H,23,24)
InChIKeyBJADVYLEZPNDLB-UHFFFAOYSA-N
MW339.27 g/mol
LogP2.52
Rot. Bonds4

About 5-[[2,2,2-trifluoro-1-(3-methylphenyl)ethyl]carbamoyl]pyrazine-2-carboxylic acid

5-[[2,2,2-trifluoro-1-(3-methylphenyl)ethyl]carbamoyl]pyrazine-2-carboxylic acid (PubChem CID 166231905) has the molecular formula C15H12F3N3O3 and a molecular weight of 339.27 g/mol. Its IUPAC name is 5-[[2,2,2-trifluoro-1-(3-methylphenyl)ethyl]carbamoyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2,2,2-trifluoro-1-(3-methylphenyl)ethyl]carbamoyl]pyrazine-2-carboxylic acid
PubChem CID166231905
Molecular FormulaC15H12F3N3O3
Molecular Weight339.27 g/mol
Exact Mass339.08
IUPAC Name5-[[2,2,2-trifluoro-1-(3-methylphenyl)ethyl]carbamoyl]pyrazine-2-carboxylic acid
SMILESCc1cccc(C(NC(=O)c2cnc(C(=O)O)cn2)C(F)(F)F)c1
InChIInChI=1S/C15H12F3N3O3/c1-8-3-2-4-9(5-8)12(15(16,17)18)21-13(22)10-6-20-11(7-19-10)14(23)24/h2-7,12H,1H3,(H,21,22)(H,23,24)
InChIKeyBJADVYLEZPNDLB-UHFFFAOYSA-N
XLogP2.52
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzylpyrazine-2-carboxamide
CID 470909
5-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrazine-2-carboxamide
CID 8151555
3-[(3,5-Dimethylphenyl)carbamoyl]pyrazine-2-carboxylic acid
CID 9550509
(2S)-4-methyl-2-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]pentanoic acid
CID 67285588
N-benzyl-3-(hydroxymethyl)pyrazine-2-carboxamide
CID 6618946
Pyrazine-2-carboxylic acid 4-fluoro-benzylamide
CID 862108
N-[(4-fluorophenyl)methyl]-5-methylpyrazine-2-carboxamide
CID 2453993
[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
3-((3-(Trifluoromethyl)phenyl)carbamoyl)pyrazine-2-carboxylic acid
CID 3633369

Frequently Asked Questions

What is the IUPAC name of 5-[[2,2,2-trifluoro-1-(3-methylphenyl)ethyl]carbamoyl]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[[2,2,2-trifluoro-1-(3-methylphenyl)ethyl]carbamoyl]pyrazine-2-carboxylic acid (CID 166231905) is 5-[[2,2,2-trifluoro-1-(3-methylphenyl)ethyl]carbamoyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[[2,2,2-trifluoro-1-(3-methylphenyl)ethyl]carbamoyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[[2,2,2-trifluoro-1-(3-methylphenyl)ethyl]carbamoyl]pyrazine-2-carboxylic acid is Cc1cccc(C(NC(=O)c2cnc(C(=O)O)cn2)C(F)(F)F)c1.
What is the InChIKey of 5-[[2,2,2-trifluoro-1-(3-methylphenyl)ethyl]carbamoyl]pyrazine-2-carboxylic acid?
The InChIKey is BJADVYLEZPNDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O3/c1-8-3-2-4-9(5-8)12(15(16,17)18)21-13(22)10-6-20-11(7-19-10)14(23)24/h2-7,12H,1H3,(H,21,22)(H,23,24).
What are the key properties of 5-[[2,2,2-trifluoro-1-(3-methylphenyl)ethyl]carbamoyl]pyrazine-2-carboxylic acid?
5-[[2,2,2-trifluoro-1-(3-methylphenyl)ethyl]carbamoyl]pyrazine-2-carboxylic acid has a molecular weight of 339.27 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,2,2-trifluoro-1-(3-methylphenyl)ethyl]carbamoyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 166231905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).