6-(3-chlorophenyl)-5-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)pyrazine-2-carboxylic acid

C18H11ClF3N3O3 — CID 66877883

IUPAC6-(3-chlorophenyl)-5-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)pyrazine-2-carboxylic acid
SMILESO=C(O)c1nc(-c2cccc(Cl)c2)c(OCc2ccccn2)nc1C(F)(F)F
InChIInChI=1S/C18H11ClF3N3O3/c19-11-5-3-4-10(8-11)13-16(28-9-12-6-1-2-7-23-12)25-15(18(20,21)22)14(24-13)17(26)27/h1-8H,9H2,(H,26,27)
InChIKeyOLDPAFXEQHWWHH-UHFFFAOYSA-N
MW409.75 g/mol
LogP4.49
Rot. Bonds5

About 6-(3-chlorophenyl)-5-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)pyrazine-2-carboxylic acid

6-(3-chlorophenyl)-5-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)pyrazine-2-carboxylic acid (PubChem CID 66877883) has the molecular formula C18H11ClF3N3O3 and a molecular weight of 409.75 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-5-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name6-(3-chlorophenyl)-5-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)pyrazine-2-carboxylic acid
PubChem CID66877883
Molecular FormulaC18H11ClF3N3O3
Molecular Weight409.75 g/mol
Exact Mass409.04
IUPAC Name6-(3-chlorophenyl)-5-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)pyrazine-2-carboxylic acid
SMILESO=C(O)c1nc(-c2cccc(Cl)c2)c(OCc2ccccn2)nc1C(F)(F)F
InChIInChI=1S/C18H11ClF3N3O3/c19-11-5-3-4-10(8-11)13-16(28-9-12-6-1-2-7-23-12)25-15(18(20,21)22)14(24-13)17(26)27/h1-8H,9H2,(H,26,27)
InChIKeyOLDPAFXEQHWWHH-UHFFFAOYSA-N
XLogP4.49
TPSA85.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.75
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-5-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)pyrazine-2-carboxylic acid?
The IUPAC name of 6-(3-chlorophenyl)-5-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)pyrazine-2-carboxylic acid (CID 66877883) is 6-(3-chlorophenyl)-5-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)pyrazine-2-carboxylic acid.
What is the SMILES notation for 6-(3-chlorophenyl)-5-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)pyrazine-2-carboxylic acid?
The canonical SMILES for 6-(3-chlorophenyl)-5-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)pyrazine-2-carboxylic acid is O=C(O)c1nc(-c2cccc(Cl)c2)c(OCc2ccccn2)nc1C(F)(F)F.
What is the InChIKey of 6-(3-chlorophenyl)-5-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)pyrazine-2-carboxylic acid?
The InChIKey is OLDPAFXEQHWWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF3N3O3/c19-11-5-3-4-10(8-11)13-16(28-9-12-6-1-2-7-23-12)25-15(18(20,21)22)14(24-13)17(26)27/h1-8H,9H2,(H,26,27).
What are the key properties of 6-(3-chlorophenyl)-5-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)pyrazine-2-carboxylic acid?
6-(3-chlorophenyl)-5-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)pyrazine-2-carboxylic acid has a molecular weight of 409.75 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-5-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)pyrazine-2-carboxylic acid is sourced from PubChem (CID 66877883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).