2-(4-tert-butylphenyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazine

C25H27F3N4 — CID 6482894

IUPAC2-(4-tert-butylphenyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazine
SMILESCC(C)(C)c1ccc(-c2cncc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)cc1
InChIInChI=1S/C25H27F3N4/c1-24(2,3)19-9-7-18(8-10-19)22-16-29-17-23(30-22)32-13-11-31(12-14-32)21-6-4-5-20(15-21)25(26,27)28/h4-10,15-17H,11-14H2,1-3H3
InChIKeyOUUGQBVWZQQDCL-UHFFFAOYSA-N
MW440.51 g/mol
LogP5.79
Rot. Bonds3

About 2-(4-tert-butylphenyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazine

2-(4-tert-butylphenyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazine (PubChem CID 6482894) has the molecular formula C25H27F3N4 and a molecular weight of 440.51 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazine.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazine
PubChem CID6482894
Molecular FormulaC25H27F3N4
Molecular Weight440.51 g/mol
Exact Mass440.22
IUPAC Name2-(4-tert-butylphenyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazine
SMILESCC(C)(C)c1ccc(-c2cncc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)cc1
InChIInChI=1S/C25H27F3N4/c1-24(2,3)19-9-7-18(8-10-19)22-16-29-17-23(30-22)32-13-11-31(12-14-32)21-6-4-5-20(15-21)25(26,27)28/h4-10,15-17H,11-14H2,1-3H3
InChIKeyOUUGQBVWZQQDCL-UHFFFAOYSA-N
XLogP5.79
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.51
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazine?
The IUPAC name of 2-(4-tert-butylphenyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazine (CID 6482894) is 2-(4-tert-butylphenyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazine.
What is the SMILES notation for 2-(4-tert-butylphenyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazine?
The canonical SMILES for 2-(4-tert-butylphenyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazine is CC(C)(C)c1ccc(-c2cncc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazine?
The InChIKey is OUUGQBVWZQQDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4/c1-24(2,3)19-9-7-18(8-10-19)22-16-29-17-23(30-22)32-13-11-31(12-14-32)21-6-4-5-20(15-21)25(26,27)28/h4-10,15-17H,11-14H2,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazine?
2-(4-tert-butylphenyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazine has a molecular weight of 440.51 g/mol, XLogP of 5.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazine is sourced from PubChem (CID 6482894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).