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

C23H21F3N2O3 — CID 138532230

IUPAC4-[6-butyl-3-[3-methoxy-4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid
SMILESCCCCc1cnc(-c2ccc(C(F)(F)F)c(OC)c2)c(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C23H21F3N2O3/c1-3-4-5-17-13-27-20(16-10-11-18(23(24,25)26)19(12-16)31-2)21(28-17)14-6-8-15(9-7-14)22(29)30/h6-13H,3-5H2,1-2H3,(H,29,30)
InChIKeyDDPSDDAJYTZZTB-UHFFFAOYSA-N
MW430.43 g/mol
LogP5.88
Rot. Bonds7

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

4-[6-butyl-3-[3-methoxy-4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid (PubChem CID 138532230) has the molecular formula C23H21F3N2O3 and a molecular weight of 430.43 g/mol. Its IUPAC name is 4-[6-butyl-3-[3-methoxy-4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-butyl-3-[3-methoxy-4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid
PubChem CID138532230
Molecular FormulaC23H21F3N2O3
Molecular Weight430.43 g/mol
Exact Mass430.15
IUPAC Name4-[6-butyl-3-[3-methoxy-4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid
SMILESCCCCc1cnc(-c2ccc(C(F)(F)F)c(OC)c2)c(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C23H21F3N2O3/c1-3-4-5-17-13-27-20(16-10-11-18(23(24,25)26)19(12-16)31-2)21(28-17)14-6-8-15(9-7-14)22(29)30/h6-13H,3-5H2,1-2H3,(H,29,30)
InChIKeyDDPSDDAJYTZZTB-UHFFFAOYSA-N
XLogP5.88
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.43
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-butyl-3-[3-methoxy-4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid?
The IUPAC name of 4-[6-butyl-3-[3-methoxy-4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid (CID 138532230) is 4-[6-butyl-3-[3-methoxy-4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[6-butyl-3-[3-methoxy-4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid?
The canonical SMILES for 4-[6-butyl-3-[3-methoxy-4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid is CCCCc1cnc(-c2ccc(C(F)(F)F)c(OC)c2)c(-c2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[6-butyl-3-[3-methoxy-4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid?
The InChIKey is DDPSDDAJYTZZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O3/c1-3-4-5-17-13-27-20(16-10-11-18(23(24,25)26)19(12-16)31-2)21(28-17)14-6-8-15(9-7-14)22(29)30/h6-13H,3-5H2,1-2H3,(H,29,30).
What are the key properties of 4-[6-butyl-3-[3-methoxy-4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid?
4-[6-butyl-3-[3-methoxy-4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid has a molecular weight of 430.43 g/mol, XLogP of 5.88, 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-[3-methoxy-4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 138532230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).