4-[3-[3,4-bis(trifluoromethyl)phenyl]-6-butylpyrazin-2-yl]benzoic acid

C23H18F6N2O2 — CID 138532474

IUPAC4-[3-[3,4-bis(trifluoromethyl)phenyl]-6-butylpyrazin-2-yl]benzoic acid
SMILESCCCCc1cnc(-c2ccc(C(F)(F)F)c(C(F)(F)F)c2)c(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C23H18F6N2O2/c1-2-3-4-16-12-30-19(20(31-16)13-5-7-14(8-6-13)21(32)33)15-9-10-17(22(24,25)26)18(11-15)23(27,28)29/h5-12H,2-4H2,1H3,(H,32,33)
InChIKeyCPRVXKSCLWDSDL-UHFFFAOYSA-N
MW468.40 g/mol
LogP6.89
Rot. Bonds6

About 4-[3-[3,4-bis(trifluoromethyl)phenyl]-6-butylpyrazin-2-yl]benzoic acid

4-[3-[3,4-bis(trifluoromethyl)phenyl]-6-butylpyrazin-2-yl]benzoic acid (PubChem CID 138532474) has the molecular formula C23H18F6N2O2 and a molecular weight of 468.40 g/mol. Its IUPAC name is 4-[3-[3,4-bis(trifluoromethyl)phenyl]-6-butylpyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[3,4-bis(trifluoromethyl)phenyl]-6-butylpyrazin-2-yl]benzoic acid
PubChem CID138532474
Molecular FormulaC23H18F6N2O2
Molecular Weight468.40 g/mol
Exact Mass468.13
IUPAC Name4-[3-[3,4-bis(trifluoromethyl)phenyl]-6-butylpyrazin-2-yl]benzoic acid
SMILESCCCCc1cnc(-c2ccc(C(F)(F)F)c(C(F)(F)F)c2)c(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C23H18F6N2O2/c1-2-3-4-16-12-30-19(20(31-16)13-5-7-14(8-6-13)21(32)33)15-9-10-17(22(24,25)26)18(11-15)23(27,28)29/h5-12H,2-4H2,1H3,(H,32,33)
InChIKeyCPRVXKSCLWDSDL-UHFFFAOYSA-N
XLogP6.89
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.40
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3,4-bis(trifluoromethyl)phenyl]-6-butylpyrazin-2-yl]benzoic acid?
The IUPAC name of 4-[3-[3,4-bis(trifluoromethyl)phenyl]-6-butylpyrazin-2-yl]benzoic acid (CID 138532474) is 4-[3-[3,4-bis(trifluoromethyl)phenyl]-6-butylpyrazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[3-[3,4-bis(trifluoromethyl)phenyl]-6-butylpyrazin-2-yl]benzoic acid?
The canonical SMILES for 4-[3-[3,4-bis(trifluoromethyl)phenyl]-6-butylpyrazin-2-yl]benzoic acid is CCCCc1cnc(-c2ccc(C(F)(F)F)c(C(F)(F)F)c2)c(-c2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[3-[3,4-bis(trifluoromethyl)phenyl]-6-butylpyrazin-2-yl]benzoic acid?
The InChIKey is CPRVXKSCLWDSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F6N2O2/c1-2-3-4-16-12-30-19(20(31-16)13-5-7-14(8-6-13)21(32)33)15-9-10-17(22(24,25)26)18(11-15)23(27,28)29/h5-12H,2-4H2,1H3,(H,32,33).
What are the key properties of 4-[3-[3,4-bis(trifluoromethyl)phenyl]-6-butylpyrazin-2-yl]benzoic acid?
4-[3-[3,4-bis(trifluoromethyl)phenyl]-6-butylpyrazin-2-yl]benzoic acid has a molecular weight of 468.40 g/mol, XLogP of 6.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3,4-bis(trifluoromethyl)phenyl]-6-butylpyrazin-2-yl]benzoic acid is sourced from PubChem (CID 138532474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).