4-[6-butyl-3-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid

C22H19F3N2O2 — CID 138653960

IUPAC4-[6-butyl-3-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid
SMILESCCCCc1cnc(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C22H19F3N2O2/c1-2-3-4-18-13-26-19(14-9-11-17(12-10-14)22(23,24)25)20(27-18)15-5-7-16(8-6-15)21(28)29/h5-13H,2-4H2,1H3,(H,28,29)
InChIKeyIYHWKEWKFKYKRN-UHFFFAOYSA-N
MW400.40 g/mol
LogP5.87
Rot. Bonds6

About 4-[6-butyl-3-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid

4-[6-butyl-3-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid (PubChem CID 138653960) has the molecular formula C22H19F3N2O2 and a molecular weight of 400.40 g/mol. Its IUPAC name is 4-[6-butyl-3-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-butyl-3-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid
PubChem CID138653960
Molecular FormulaC22H19F3N2O2
Molecular Weight400.40 g/mol
Exact Mass400.14
IUPAC Name4-[6-butyl-3-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid
SMILESCCCCc1cnc(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C22H19F3N2O2/c1-2-3-4-18-13-26-19(14-9-11-17(12-10-14)22(23,24)25)20(27-18)15-5-7-16(8-6-15)21(28)29/h5-13H,2-4H2,1H3,(H,28,29)
InChIKeyIYHWKEWKFKYKRN-UHFFFAOYSA-N
XLogP5.87
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.40
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[6-butyl-3-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid?
The IUPAC name of 4-[6-butyl-3-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid (CID 138653960) is 4-[6-butyl-3-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[6-butyl-3-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid?
The canonical SMILES for 4-[6-butyl-3-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid is CCCCc1cnc(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[6-butyl-3-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid?
The InChIKey is IYHWKEWKFKYKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O2/c1-2-3-4-18-13-26-19(14-9-11-17(12-10-14)22(23,24)25)20(27-18)15-5-7-16(8-6-15)21(28)29/h5-13H,2-4H2,1H3,(H,28,29).
What are the key properties of 4-[6-butyl-3-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid?
4-[6-butyl-3-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid has a molecular weight of 400.40 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-butyl-3-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 138653960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).