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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Related Compounds

2-(4-Methylsulfanyl-phenyl)-4-(3-trifluoromethyl-pyrazol-1-yl)-quinoline
CID 11717962
1-(4-Fluorophenyl)-3-(4-methylsulfinylphenyl)-5-pyridin-3-ylpyrazolo[3,4-f]isoquinoline
CID 16733959
4-(4-methylpiperazin-1-yl)-6-(3-trifluoromethyl-1-trityl-1H-4-pyrazolyl)quinoline
CID 22031132
(2-Methylsulfanylphenyl)-[1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidin-4-yl]methanone
CID 22031194
6-(3-methyl-1-trityl-1H-4-pyrazolyl)-4-[4-(3-trifluoromethylphenyl)piperazin-1-yl]quinoline
CID 22031230
4-piperazin-1-yl-6-(3-trifluoromethyl-1-trityl-1H-4-pyrazolyl)quinoline
CID 22031274
N,N-dimethyl-4-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperazine-1-carboxamide
CID 22031282
4-(5-methylsulfonyl 2-thienyl)-6-(3-trifluoromethyl-1-trityl-1H-4-pyrazolyl)qui noline
CID 22031472
4-(4-Fluorophenyl)-6-[3-(4-methylsulfanylphenyl)-1-tritylpyrazol-4-yl]quinazoline
CID 22031504
N-(methoxymethyl)-N-methyl-4-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]benzenesulfonamide
CID 22031557
N1,N1-dimethyl-4-[6-(3-trifluoromethyl-1-trityl-1H-4-pyrazolyl)-4-quinolyl]-1-piperazine sulfonamide
CID 22031638
4-(4-Methoxypiperidin-1-yl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline
CID 22031667

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).