3-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid

C13H4F7N3O3 — CID 53270993

IUPAC3-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1nccnc1C(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C13H4F7N3O3/c14-4-3(13(18,19)20)5(15)7(17)8(6(4)16)23-11(24)9-10(12(25)26)22-2-1-21-9/h1-2H,(H,23,24)(H,25,26)
InChIKeyODEFYXBTXXKRFS-UHFFFAOYSA-N
MW383.18 g/mol
LogP3.00
Rot. Bonds3

About 3-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid

3-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid (PubChem CID 53270993) has the molecular formula C13H4F7N3O3 and a molecular weight of 383.18 g/mol. Its IUPAC name is 3-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid
PubChem CID53270993
Molecular FormulaC13H4F7N3O3
Molecular Weight383.18 g/mol
Exact Mass383.01
IUPAC Name3-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1nccnc1C(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C13H4F7N3O3/c14-4-3(13(18,19)20)5(15)7(17)8(6(4)16)23-11(24)9-10(12(25)26)22-2-1-21-9/h1-2H,(H,23,24)(H,25,26)
InChIKeyODEFYXBTXXKRFS-UHFFFAOYSA-N
XLogP3.00
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.18
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid?
The IUPAC name of 3-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid (CID 53270993) is 3-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid is O=C(O)c1nccnc1C(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F.
What is the InChIKey of 3-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid?
The InChIKey is ODEFYXBTXXKRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H4F7N3O3/c14-4-3(13(18,19)20)5(15)7(17)8(6(4)16)23-11(24)9-10(12(25)26)22-2-1-21-9/h1-2H,(H,23,24)(H,25,26).
What are the key properties of 3-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid?
3-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid has a molecular weight of 383.18 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 53270993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).