3-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid

C13H8F3N3O3 — CID 3633369

IUPAC3-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1nccnc1C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H8F3N3O3/c14-13(15,16)7-2-1-3-8(6-7)19-11(20)9-10(12(21)22)18-5-4-17-9/h1-6H,(H,19,20)(H,21,22)
InChIKeyXTGGDLDPAOJKDH-UHFFFAOYSA-N
MW311.22 g/mol
LogP2.45
Rot. Bonds3

About 3-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid

3-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid (PubChem CID 3633369) has the molecular formula C13H8F3N3O3 and a molecular weight of 311.22 g/mol. Its IUPAC name is 3-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid
PubChem CID3633369
Molecular FormulaC13H8F3N3O3
Molecular Weight311.22 g/mol
Exact Mass311.05
IUPAC Name3-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1nccnc1C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H8F3N3O3/c14-13(15,16)7-2-1-3-8(6-7)19-11(20)9-10(12(21)22)18-5-4-17-9/h1-6H,(H,19,20)(H,21,22)
InChIKeyXTGGDLDPAOJKDH-UHFFFAOYSA-N
XLogP2.45
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid?
The IUPAC name of 3-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid (CID 3633369) is 3-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid is O=C(O)c1nccnc1C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid?
The InChIKey is XTGGDLDPAOJKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N3O3/c14-13(15,16)7-2-1-3-8(6-7)19-11(20)9-10(12(21)22)18-5-4-17-9/h1-6H,(H,19,20)(H,21,22).
What are the key properties of 3-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid?
3-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid has a molecular weight of 311.22 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 3633369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).