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

C37H32F3N5 — CID 22031132

IUPAC4-(4-methylpiperazin-1-yl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline
SMILESCN1CCN(c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4C(F)(F)F)cc23)CC1
InChIInChI=1S/C37H32F3N5/c1-43-21-23-44(24-22-43)34-19-20-41-33-18-17-27(25-31(33)34)32-26-45(42-35(32)37(38,39)40)36(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-20,25-26H,21-24H2,1H3
InChIKeyNQXTXLGGQYVNLV-UHFFFAOYSA-N
MW603.69 g/mol
LogP7.71
Rot. Bonds6

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

4-(4-methylpiperazin-1-yl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline (PubChem CID 22031132) has the molecular formula C37H32F3N5 and a molecular weight of 603.69 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline
PubChem CID22031132
Molecular FormulaC37H32F3N5
Molecular Weight603.69 g/mol
Exact Mass603.26
IUPAC Name4-(4-methylpiperazin-1-yl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline
SMILESCN1CCN(c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4C(F)(F)F)cc23)CC1
InChIInChI=1S/C37H32F3N5/c1-43-21-23-44(24-22-43)34-19-20-41-33-18-17-27(25-31(33)34)32-26-45(42-35(32)37(38,39)40)36(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-20,25-26H,21-24H2,1H3
InChIKeyNQXTXLGGQYVNLV-UHFFFAOYSA-N
XLogP7.71
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.69
LogP ≤ 57.71
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-methylpiperazin-1-yl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline (CID 22031132) is 4-(4-methylpiperazin-1-yl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline is CN1CCN(c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4C(F)(F)F)cc23)CC1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline?
The InChIKey is NQXTXLGGQYVNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32F3N5/c1-43-21-23-44(24-22-43)34-19-20-41-33-18-17-27(25-31(33)34)32-26-45(42-35(32)37(38,39)40)36(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-20,25-26H,21-24H2,1H3.
What are the key properties of 4-(4-methylpiperazin-1-yl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline?
4-(4-methylpiperazin-1-yl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline has a molecular weight of 603.69 g/mol, XLogP of 7.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline is sourced from PubChem (CID 22031132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).