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

C22H18F4N2O2 — CID 138532224

IUPAC4-[6-butyl-3-[3-fluoro-4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid
SMILESCCCCc1cnc(-c2ccc(C(F)(F)F)c(F)c2)c(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C22H18F4N2O2/c1-2-3-4-16-12-27-19(15-9-10-17(18(23)11-15)22(24,25)26)20(28-16)13-5-7-14(8-6-13)21(29)30/h5-12H,2-4H2,1H3,(H,29,30)
InChIKeyJIWIWUIIZNSMIP-UHFFFAOYSA-N
MW418.39 g/mol
LogP6.01
Rot. Bonds6

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

4-[6-butyl-3-[3-fluoro-4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid (PubChem CID 138532224) has the molecular formula C22H18F4N2O2 and a molecular weight of 418.39 g/mol. Its IUPAC name is 4-[6-butyl-3-[3-fluoro-4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-butyl-3-[3-fluoro-4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid
PubChem CID138532224
Molecular FormulaC22H18F4N2O2
Molecular Weight418.39 g/mol
Exact Mass418.13
IUPAC Name4-[6-butyl-3-[3-fluoro-4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid
SMILESCCCCc1cnc(-c2ccc(C(F)(F)F)c(F)c2)c(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C22H18F4N2O2/c1-2-3-4-16-12-27-19(15-9-10-17(18(23)11-15)22(24,25)26)20(28-16)13-5-7-14(8-6-13)21(29)30/h5-12H,2-4H2,1H3,(H,29,30)
InChIKeyJIWIWUIIZNSMIP-UHFFFAOYSA-N
XLogP6.01
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.39
LogP ≤ 56.01
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-[3-fluoro-4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid?
The IUPAC name of 4-[6-butyl-3-[3-fluoro-4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid (CID 138532224) is 4-[6-butyl-3-[3-fluoro-4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[6-butyl-3-[3-fluoro-4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid?
The canonical SMILES for 4-[6-butyl-3-[3-fluoro-4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid is CCCCc1cnc(-c2ccc(C(F)(F)F)c(F)c2)c(-c2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[6-butyl-3-[3-fluoro-4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid?
The InChIKey is JIWIWUIIZNSMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N2O2/c1-2-3-4-16-12-27-19(15-9-10-17(18(23)11-15)22(24,25)26)20(28-16)13-5-7-14(8-6-13)21(29)30/h5-12H,2-4H2,1H3,(H,29,30).
What are the key properties of 4-[6-butyl-3-[3-fluoro-4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid?
4-[6-butyl-3-[3-fluoro-4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid has a molecular weight of 418.39 g/mol, XLogP of 6.01, 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-[3-fluoro-4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 138532224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).