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

C44H37F3N4S — CID 22928186

IUPAC4-[2-(3-methylsulfanylphenyl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline
SMILESCSc1cccc(C2CCCCN2c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4C(F)(F)F)cc23)c1
InChIInChI=1S/C44H37F3N4S/c1-52-36-21-13-14-32(28-36)40-22-11-12-27-50(40)41-25-26-48-39-24-23-31(29-37(39)41)38-30-51(49-42(38)44(45,46)47)43(33-15-5-2-6-16-33,34-17-7-3-8-18-34)35-19-9-4-10-20-35/h2-10,13-21,23-26,28-30,40H,11-12,22,27H2,1H3
InChIKeyOEGDJCAYNXBPJG-UHFFFAOYSA-N
MW710.87 g/mol
LogP11.41
Rot. Bonds8

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

4-[2-(3-methylsulfanylphenyl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline (PubChem CID 22928186) has the molecular formula C44H37F3N4S and a molecular weight of 710.87 g/mol. Its IUPAC name is 4-[2-(3-methylsulfanylphenyl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline.

Molecular Properties

Compound Name4-[2-(3-methylsulfanylphenyl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline
PubChem CID22928186
Molecular FormulaC44H37F3N4S
Molecular Weight710.87 g/mol
Exact Mass710.27
IUPAC Name4-[2-(3-methylsulfanylphenyl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline
SMILESCSc1cccc(C2CCCCN2c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4C(F)(F)F)cc23)c1
InChIInChI=1S/C44H37F3N4S/c1-52-36-21-13-14-32(28-36)40-22-11-12-27-50(40)41-25-26-48-39-24-23-31(29-37(39)41)38-30-51(49-42(38)44(45,46)47)43(33-15-5-2-6-16-33,34-17-7-3-8-18-34)35-19-9-4-10-20-35/h2-10,13-21,23-26,28-30,40H,11-12,22,27H2,1H3
InChIKeyOEGDJCAYNXBPJG-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-(3-methylsulfanylphenyl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline?
The IUPAC name of 4-[2-(3-methylsulfanylphenyl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline (CID 22928186) is 4-[2-(3-methylsulfanylphenyl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline.
What is the SMILES notation for 4-[2-(3-methylsulfanylphenyl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline?
The canonical SMILES for 4-[2-(3-methylsulfanylphenyl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline is CSc1cccc(C2CCCCN2c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4C(F)(F)F)cc23)c1.
What is the InChIKey of 4-[2-(3-methylsulfanylphenyl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline?
The InChIKey is OEGDJCAYNXBPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37F3N4S/c1-52-36-21-13-14-32(28-36)40-22-11-12-27-50(40)41-25-26-48-39-24-23-31(29-37(39)41)38-30-51(49-42(38)44(45,46)47)43(33-15-5-2-6-16-33,34-17-7-3-8-18-34)35-19-9-4-10-20-35/h2-10,13-21,23-26,28-30,40H,11-12,22,27H2,1H3.
What are the key properties of 4-[2-(3-methylsulfanylphenyl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline?
4-[2-(3-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-(3-methylsulfanylphenyl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline is sourced from PubChem (CID 22928186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).