4-[2-(2-methylsulfanylphenyl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline

C44H37F3N4S — CID 22928041

IUPAC4-[2-(2-methylsulfanylphenyl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline
SMILESCSc1ccccc1C1CCCCN1c1ccnc2ccc(-c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)nc3C(F)(F)F)cc12
InChIInChI=1S/C44H37F3N4S/c1-52-41-23-12-11-21-35(41)39-22-13-14-28-50(39)40-26-27-48-38-25-24-31(29-36(38)40)37-30-51(49-42(37)44(45,46)47)43(32-15-5-2-6-16-32,33-17-7-3-8-18-33)34-19-9-4-10-20-34/h2-12,15-21,23-27,29-30,39H,13-14,22,28H2,1H3
InChIKeyXHMLWDMKUQQWRP-UHFFFAOYSA-N
MW710.87 g/mol
LogP11.41
Rot. Bonds8

About 4-[2-(2-methylsulfanylphenyl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline

4-[2-(2-methylsulfanylphenyl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline (PubChem CID 22928041) has the molecular formula C44H37F3N4S and a molecular weight of 710.87 g/mol. Its IUPAC name is 4-[2-(2-methylsulfanylphenyl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline.

Molecular Properties

Compound Name4-[2-(2-methylsulfanylphenyl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline
PubChem CID22928041
Molecular FormulaC44H37F3N4S
Molecular Weight710.87 g/mol
Exact Mass710.27
IUPAC Name4-[2-(2-methylsulfanylphenyl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline
SMILESCSc1ccccc1C1CCCCN1c1ccnc2ccc(-c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)nc3C(F)(F)F)cc12
InChIInChI=1S/C44H37F3N4S/c1-52-41-23-12-11-21-35(41)39-22-13-14-28-50(39)40-26-27-48-38-25-24-31(29-36(38)40)37-30-51(49-42(37)44(45,46)47)43(32-15-5-2-6-16-32,33-17-7-3-8-18-33)34-19-9-4-10-20-34/h2-12,15-21,23-27,29-30,39H,13-14,22,28H2,1H3
InChIKeyXHMLWDMKUQQWRP-UHFFFAOYSA-N
XLogP11.41
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.87
LogP ≤ 511.41
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-[2-(2-methylsulfanylphenyl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline?
The IUPAC name of 4-[2-(2-methylsulfanylphenyl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline (CID 22928041) is 4-[2-(2-methylsulfanylphenyl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline.
What is the SMILES notation for 4-[2-(2-methylsulfanylphenyl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline?
The canonical SMILES for 4-[2-(2-methylsulfanylphenyl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline is CSc1ccccc1C1CCCCN1c1ccnc2ccc(-c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)nc3C(F)(F)F)cc12.
What is the InChIKey of 4-[2-(2-methylsulfanylphenyl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline?
The InChIKey is XHMLWDMKUQQWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37F3N4S/c1-52-41-23-12-11-21-35(41)39-22-13-14-28-50(39)40-26-27-48-38-25-24-31(29-36(38)40)37-30-51(49-42(37)44(45,46)47)43(32-15-5-2-6-16-32,33-17-7-3-8-18-33)34-19-9-4-10-20-34/h2-12,15-21,23-27,29-30,39H,13-14,22,28H2,1H3.
What are the key properties of 4-[2-(2-methylsulfanylphenyl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline?
4-[2-(2-methylsulfanylphenyl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline has a molecular weight of 710.87 g/mol, XLogP of 11.41, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methylsulfanylphenyl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline is sourced from PubChem (CID 22928041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).