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

C22H19F3N2O3 — CID 138532490

IUPAC4-[6-butyl-3-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]benzoic acid
SMILESCCCCc1cnc(-c2ccc(OC(F)(F)F)cc2)c(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C22H19F3N2O3/c1-2-3-4-17-13-26-19(14-9-11-18(12-10-14)30-22(23,24)25)20(27-17)15-5-7-16(8-6-15)21(28)29/h5-13H,2-4H2,1H3,(H,28,29)
InChIKeyDBOMSXXVKOQNEU-UHFFFAOYSA-N
MW416.40 g/mol
LogP5.75
Rot. Bonds7

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

4-[6-butyl-3-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]benzoic acid (PubChem CID 138532490) has the molecular formula C22H19F3N2O3 and a molecular weight of 416.40 g/mol. Its IUPAC name is 4-[6-butyl-3-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-butyl-3-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]benzoic acid
PubChem CID138532490
Molecular FormulaC22H19F3N2O3
Molecular Weight416.40 g/mol
Exact Mass416.13
IUPAC Name4-[6-butyl-3-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]benzoic acid
SMILESCCCCc1cnc(-c2ccc(OC(F)(F)F)cc2)c(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C22H19F3N2O3/c1-2-3-4-17-13-26-19(14-9-11-18(12-10-14)30-22(23,24)25)20(27-17)15-5-7-16(8-6-15)21(28)29/h5-13H,2-4H2,1H3,(H,28,29)
InChIKeyDBOMSXXVKOQNEU-UHFFFAOYSA-N
XLogP5.75
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.40
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-butyl-3-(4-carboxyphenyl)pyrazin-2-yl]benzoic acid
CID 138532302
4-[6-butyl-3-(4-tert-butylphenyl)pyrazin-2-yl]benzoic acid
CID 138532271
4-[6-butyl-3-(3-chloro-4-methoxyphenyl)pyrazin-2-yl]benzoic acid
CID 138654234
2-[4-[6-butyl-3-(4-methoxyphenyl)pyrazin-2-yl]phenoxy]acetic acid
CID 138532303
4-[3-(3,5-difluoro-4-methoxyphenyl)-6-(3-methoxypropyl)pyrazin-2-yl]benzoic acid
CID 138532305
4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899
1-[3-[4-(trifluoromethoxy)phenyl]-6-(3,3,3-trifluoropropyl)pyrazin-2-yl]piperidine-4-carboxylic acid
CID 168974937
5-octyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]pyrimidine
CID 19436226
butyl 4-(trifluoromethoxy)benzoate
CID 113220950
4-(5-octylpyrazin-2-yl)benzoic acid
CID 57270036
5-amino-6-[4-(trifluoromethoxy)phenyl]pyrazine-2-carboxylic acid
CID 151499726
1-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]propan-1-one
CID 67889873

Frequently Asked Questions

What is the IUPAC name of 4-[6-butyl-3-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]benzoic acid?
The IUPAC name of 4-[6-butyl-3-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]benzoic acid (CID 138532490) is 4-[6-butyl-3-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[6-butyl-3-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]benzoic acid?
The canonical SMILES for 4-[6-butyl-3-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]benzoic acid is CCCCc1cnc(-c2ccc(OC(F)(F)F)cc2)c(-c2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[6-butyl-3-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]benzoic acid?
The InChIKey is DBOMSXXVKOQNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O3/c1-2-3-4-17-13-26-19(14-9-11-18(12-10-14)30-22(23,24)25)20(27-17)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-(trifluoromethoxy)phenyl]pyrazin-2-yl]benzoic acid?
4-[6-butyl-3-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]benzoic acid has a molecular weight of 416.40 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-butyl-3-[4-(trifluoromethoxy)phenyl]pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 138532490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).