6-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]pyrazine-2-carboxylic acid

C25H16F4N2O3 — CID 10479736

IUPAC6-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cncc(-c2ccccc2-c2cc(C(F)(F)F)ccc2OCc2ccc(F)cc2)n1
InChIInChI=1S/C25H16F4N2O3/c26-17-8-5-15(6-9-17)14-34-23-10-7-16(25(27,28)29)11-20(23)18-3-1-2-4-19(18)21-12-30-13-22(31-21)24(32)33/h1-13H,14H2,(H,32,33)
InChIKeyRRXIMBNEYQOPIH-UHFFFAOYSA-N
MW468.41 g/mol
LogP6.25
Rot. Bonds6

About 6-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]pyrazine-2-carboxylic acid

6-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]pyrazine-2-carboxylic acid (PubChem CID 10479736) has the molecular formula C25H16F4N2O3 and a molecular weight of 468.41 g/mol. Its IUPAC name is 6-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]pyrazine-2-carboxylic acid
PubChem CID10479736
Molecular FormulaC25H16F4N2O3
Molecular Weight468.41 g/mol
Exact Mass468.11
IUPAC Name6-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cncc(-c2ccccc2-c2cc(C(F)(F)F)ccc2OCc2ccc(F)cc2)n1
InChIInChI=1S/C25H16F4N2O3/c26-17-8-5-15(6-9-17)14-34-23-10-7-16(25(27,28)29)11-20(23)18-3-1-2-4-19(18)21-12-30-13-22(31-21)24(32)33/h1-13H,14H2,(H,32,33)
InChIKeyRRXIMBNEYQOPIH-UHFFFAOYSA-N
XLogP6.25
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.41
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]pyrazine-2-carboxylic acid?
The IUPAC name of 6-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]pyrazine-2-carboxylic acid (CID 10479736) is 6-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 6-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 6-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]pyrazine-2-carboxylic acid is O=C(O)c1cncc(-c2ccccc2-c2cc(C(F)(F)F)ccc2OCc2ccc(F)cc2)n1.
What is the InChIKey of 6-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]pyrazine-2-carboxylic acid?
The InChIKey is RRXIMBNEYQOPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F4N2O3/c26-17-8-5-15(6-9-17)14-34-23-10-7-16(25(27,28)29)11-20(23)18-3-1-2-4-19(18)21-12-30-13-22(31-21)24(32)33/h1-13H,14H2,(H,32,33).
What are the key properties of 6-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]pyrazine-2-carboxylic acid?
6-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]pyrazine-2-carboxylic acid has a molecular weight of 468.41 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]phenyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 10479736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).