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

C42H34F3N5 — CID 22032021

IUPAC4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-6-(1-tritylpyrazol-4-yl)quinoline
SMILESFC(F)(F)c1cccc(N2CCN(c3ccnc4ccc(-c5cnn(C(c6ccccc6)(c6ccccc6)c6ccccc6)c5)cc34)CC2)c1
InChIInChI=1S/C42H34F3N5/c43-42(44,45)36-17-10-18-37(28-36)48-23-25-49(26-24-48)40-21-22-46-39-20-19-31(27-38(39)40)32-29-47-50(30-32)41(33-11-4-1-5-12-33,34-13-6-2-7-14-34)35-15-8-3-9-16-35/h1-22,27-30H,23-26H2
InChIKeyJFKOHJKAXOCWJB-UHFFFAOYSA-N
MW665.76 g/mol
LogP9.28
Rot. Bonds7

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

4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-6-(1-tritylpyrazol-4-yl)quinoline (PubChem CID 22032021) has the molecular formula C42H34F3N5 and a molecular weight of 665.76 g/mol. Its IUPAC name is 4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-6-(1-tritylpyrazol-4-yl)quinoline.

Molecular Properties

Compound Name4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-6-(1-tritylpyrazol-4-yl)quinoline
PubChem CID22032021
Molecular FormulaC42H34F3N5
Molecular Weight665.76 g/mol
Exact Mass665.28
IUPAC Name4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-6-(1-tritylpyrazol-4-yl)quinoline
SMILESFC(F)(F)c1cccc(N2CCN(c3ccnc4ccc(-c5cnn(C(c6ccccc6)(c6ccccc6)c6ccccc6)c5)cc34)CC2)c1
InChIInChI=1S/C42H34F3N5/c43-42(44,45)36-17-10-18-37(28-36)48-23-25-49(26-24-48)40-21-22-46-39-20-19-31(27-38(39)40)32-29-47-50(30-32)41(33-11-4-1-5-12-33,34-13-6-2-7-14-34)35-15-8-3-9-16-35/h1-22,27-30H,23-26H2
InChIKeyJFKOHJKAXOCWJB-UHFFFAOYSA-N
XLogP9.28
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.76
LogP ≤ 59.28
H-Bond Donors ≤ 50
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-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-6-(1-tritylpyrazol-4-yl)quinoline?
The IUPAC name of 4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-6-(1-tritylpyrazol-4-yl)quinoline (CID 22032021) is 4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-6-(1-tritylpyrazol-4-yl)quinoline.
What is the SMILES notation for 4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-6-(1-tritylpyrazol-4-yl)quinoline?
The canonical SMILES for 4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-6-(1-tritylpyrazol-4-yl)quinoline is FC(F)(F)c1cccc(N2CCN(c3ccnc4ccc(-c5cnn(C(c6ccccc6)(c6ccccc6)c6ccccc6)c5)cc34)CC2)c1.
What is the InChIKey of 4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-6-(1-tritylpyrazol-4-yl)quinoline?
The InChIKey is JFKOHJKAXOCWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34F3N5/c43-42(44,45)36-17-10-18-37(28-36)48-23-25-49(26-24-48)40-21-22-46-39-20-19-31(27-38(39)40)32-29-47-50(30-32)41(33-11-4-1-5-12-33,34-13-6-2-7-14-34)35-15-8-3-9-16-35/h1-22,27-30H,23-26H2.
What are the key properties of 4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-6-(1-tritylpyrazol-4-yl)quinoline?
4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-6-(1-tritylpyrazol-4-yl)quinoline has a molecular weight of 665.76 g/mol, XLogP of 9.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-6-(1-tritylpyrazol-4-yl)quinoline is sourced from PubChem (CID 22032021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).