4-piperazin-1-yl-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline

C36H30F3N5 — CID 22031274

IUPAC4-piperazin-1-yl-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline
SMILESFC(F)(F)c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1-c1ccc2nccc(N3CCNCC3)c2c1
InChIInChI=1S/C36H30F3N5/c37-36(38,39)34-31(26-16-17-32-30(24-26)33(18-19-41-32)43-22-20-40-21-23-43)25-44(42-34)35(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-19,24-25,40H,20-23H2
InChIKeyKLGAOWSOOURCRW-UHFFFAOYSA-N
MW589.67 g/mol
LogP7.37
Rot. Bonds6

About 4-piperazin-1-yl-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline

4-piperazin-1-yl-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline (PubChem CID 22031274) has the molecular formula C36H30F3N5 and a molecular weight of 589.67 g/mol. Its IUPAC name is 4-piperazin-1-yl-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline.

Molecular Properties

Compound Name4-piperazin-1-yl-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline
PubChem CID22031274
Molecular FormulaC36H30F3N5
Molecular Weight589.67 g/mol
Exact Mass589.25
IUPAC Name4-piperazin-1-yl-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline
SMILESFC(F)(F)c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1-c1ccc2nccc(N3CCNCC3)c2c1
InChIInChI=1S/C36H30F3N5/c37-36(38,39)34-31(26-16-17-32-30(24-26)33(18-19-41-32)43-22-20-40-21-23-43)25-44(42-34)35(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-19,24-25,40H,20-23H2
InChIKeyKLGAOWSOOURCRW-UHFFFAOYSA-N
XLogP7.37
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.67
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-piperazin-1-yl-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline?
The IUPAC name of 4-piperazin-1-yl-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline (CID 22031274) is 4-piperazin-1-yl-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline.
What is the SMILES notation for 4-piperazin-1-yl-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline?
The canonical SMILES for 4-piperazin-1-yl-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline is FC(F)(F)c1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1-c1ccc2nccc(N3CCNCC3)c2c1.
What is the InChIKey of 4-piperazin-1-yl-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline?
The InChIKey is KLGAOWSOOURCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30F3N5/c37-36(38,39)34-31(26-16-17-32-30(24-26)33(18-19-41-32)43-22-20-40-21-23-43)25-44(42-34)35(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-19,24-25,40H,20-23H2.
What are the key properties of 4-piperazin-1-yl-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline?
4-piperazin-1-yl-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline has a molecular weight of 589.67 g/mol, XLogP of 7.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-piperazin-1-yl-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline is sourced from PubChem (CID 22031274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).