2-[(5,6-dimethylpyrazin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid

C15H12F3N3O3 — CID 76900679

IUPAC2-[(5,6-dimethylpyrazin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid
SMILESCc1ncc(NC(=O)c2ccc(C(F)(F)F)cc2C(=O)O)nc1C
InChIInChI=1S/C15H12F3N3O3/c1-7-8(2)20-12(6-19-7)21-13(22)10-4-3-9(15(16,17)18)5-11(10)14(23)24/h3-6H,1-2H3,(H,23,24)(H,20,21,22)
InChIKeyBPQHVKBHTKGKPX-UHFFFAOYSA-N
MW339.27 g/mol
LogP3.06
Rot. Bonds3

About 2-[(5,6-dimethylpyrazin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid

2-[(5,6-dimethylpyrazin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid (PubChem CID 76900679) has the molecular formula C15H12F3N3O3 and a molecular weight of 339.27 g/mol. Its IUPAC name is 2-[(5,6-dimethylpyrazin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[(5,6-dimethylpyrazin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid
PubChem CID76900679
Molecular FormulaC15H12F3N3O3
Molecular Weight339.27 g/mol
Exact Mass339.08
IUPAC Name2-[(5,6-dimethylpyrazin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid
SMILESCc1ncc(NC(=O)c2ccc(C(F)(F)F)cc2C(=O)O)nc1C
InChIInChI=1S/C15H12F3N3O3/c1-7-8(2)20-12(6-19-7)21-13(22)10-4-3-9(15(16,17)18)5-11(10)14(23)24/h3-6H,1-2H3,(H,23,24)(H,20,21,22)
InChIKeyBPQHVKBHTKGKPX-UHFFFAOYSA-N
XLogP3.06
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(Pyridin-2-yl)carbamoyl]benzoic acid
CID 671082
2-((6-Methylpyridin-2-yl)carbamoyl)-5-(trifluoromethyl)benzoic acid
CID 72706115
2-[(6-Methyl-2-pyridinyl)carbamoyl]-5-propan-2-ylbenzoic acid
CID 72947477
2-[(5,6-Dimethylpyridin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid
CID 72947893
2-(5,6,7,8-Tetrahydroquinolin-2-ylcarbamoyl)-5-(trifluoromethyl)benzoic acid
CID 72947894
4-[5-Amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid
CID 124191959
2-[4-[[[3-[(2-Cyanoacetyl)amino]-4-methyl-2-pyridinyl]amino]methyl]phenyl]benzoic acid
CID 44402028
Methyl 2-[4-[[[4-methyl-3-(3,3,3-trifluoropropanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 71456247
5-Methyl-2-[(6-methyl-2-pyridinyl)carbamoyl]benzoic acid
CID 72947476
2-[(6-Methyl-2-pyridinyl)carbamoyl]-4-(trifluoromethyl)benzoic acid
CID 72947482
4,5-Dimethyl-2-[(6-methyl-2-pyridinyl)carbamoyl]benzoic acid
CID 72947679
2-[(4-Methylpyrimidin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid
CID 76900498

Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dimethylpyrazin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[(5,6-dimethylpyrazin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid (CID 76900679) is 2-[(5,6-dimethylpyrazin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[(5,6-dimethylpyrazin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[(5,6-dimethylpyrazin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid is Cc1ncc(NC(=O)c2ccc(C(F)(F)F)cc2C(=O)O)nc1C.
What is the InChIKey of 2-[(5,6-dimethylpyrazin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid?
The InChIKey is BPQHVKBHTKGKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O3/c1-7-8(2)20-12(6-19-7)21-13(22)10-4-3-9(15(16,17)18)5-11(10)14(23)24/h3-6H,1-2H3,(H,23,24)(H,20,21,22).
What are the key properties of 2-[(5,6-dimethylpyrazin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid?
2-[(5,6-dimethylpyrazin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid has a molecular weight of 339.27 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dimethylpyrazin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 76900679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).