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

C21H17F3N2O2 — CID 138532406

IUPAC4-[6-propyl-3-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid
SMILESCCCc1cnc(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C21H17F3N2O2/c1-2-3-17-12-25-18(13-8-10-16(11-9-13)21(22,23)24)19(26-17)14-4-6-15(7-5-14)20(27)28/h4-12H,2-3H2,1H3,(H,27,28)
InChIKeyODVADOPWONVCHO-UHFFFAOYSA-N
MW386.37 g/mol
LogP5.48
Rot. Bonds5

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

4-[6-propyl-3-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid (PubChem CID 138532406) has the molecular formula C21H17F3N2O2 and a molecular weight of 386.37 g/mol. Its IUPAC name is 4-[6-propyl-3-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-propyl-3-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid
PubChem CID138532406
Molecular FormulaC21H17F3N2O2
Molecular Weight386.37 g/mol
Exact Mass386.12
IUPAC Name4-[6-propyl-3-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid
SMILESCCCc1cnc(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C21H17F3N2O2/c1-2-3-17-12-25-18(13-8-10-16(11-9-13)21(22,23)24)19(26-17)14-4-6-15(7-5-14)20(27)28/h4-12H,2-3H2,1H3,(H,27,28)
InChIKeyODVADOPWONVCHO-UHFFFAOYSA-N
XLogP5.48
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.37
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[6-propyl-3-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid?
The IUPAC name of 4-[6-propyl-3-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid (CID 138532406) is 4-[6-propyl-3-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[6-propyl-3-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid?
The canonical SMILES for 4-[6-propyl-3-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid is CCCc1cnc(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[6-propyl-3-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid?
The InChIKey is ODVADOPWONVCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O2/c1-2-3-17-12-25-18(13-8-10-16(11-9-13)21(22,23)24)19(26-17)14-4-6-15(7-5-14)20(27)28/h4-12H,2-3H2,1H3,(H,27,28).
What are the key properties of 4-[6-propyl-3-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid?
4-[6-propyl-3-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid has a molecular weight of 386.37 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-propyl-3-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 138532406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).