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

C44H36F4N4O3S — CID 69158051

IUPAC4-[4-(4-fluoro-2-methylsulfonylphenoxy)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline
SMILESCS(=O)(=O)c1cc(F)ccc1OC1CCN(c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4C(F)(F)F)cc23)CC1
InChIInChI=1S/C44H36F4N4O3S/c1-56(53,54)41-28-34(45)18-20-40(41)55-35-22-25-51(26-23-35)39-21-24-49-38-19-17-30(27-36(38)39)37-29-52(50-42(37)44(46,47)48)43(31-11-5-2-6-12-31,32-13-7-3-8-14-32)33-15-9-4-10-16-33/h2-21,24,27-29,35H,22-23,25-26H2,1H3
InChIKeyLVDIHZRRNZJZFL-UHFFFAOYSA-N
MW776.86 g/mol
LogP9.55
Rot. Bonds9

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

4-[4-(4-fluoro-2-methylsulfonylphenoxy)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline (PubChem CID 69158051) has the molecular formula C44H36F4N4O3S and a molecular weight of 776.86 g/mol. Its IUPAC name is 4-[4-(4-fluoro-2-methylsulfonylphenoxy)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline.

Molecular Properties

Compound Name4-[4-(4-fluoro-2-methylsulfonylphenoxy)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline
PubChem CID69158051
Molecular FormulaC44H36F4N4O3S
Molecular Weight776.86 g/mol
Exact Mass776.24
IUPAC Name4-[4-(4-fluoro-2-methylsulfonylphenoxy)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline
SMILESCS(=O)(=O)c1cc(F)ccc1OC1CCN(c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4C(F)(F)F)cc23)CC1
InChIInChI=1S/C44H36F4N4O3S/c1-56(53,54)41-28-34(45)18-20-40(41)55-35-22-25-51(26-23-35)39-21-24-49-38-19-17-30(27-36(38)39)37-29-52(50-42(37)44(46,47)48)43(31-11-5-2-6-12-31,32-13-7-3-8-14-32)33-15-9-4-10-16-33/h2-21,24,27-29,35H,22-23,25-26H2,1H3
InChIKeyLVDIHZRRNZJZFL-UHFFFAOYSA-N
XLogP9.55
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.86
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

4-[4-(4-fluoro-2-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline;trihydrochloride
CID 22031048
4-[4-(4-fluoro-2-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline
CID 22031049
4-[4-(3-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline;trihydrochloride
CID 22031120
4-[4-(3-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline
CID 22031121
6-(1H-pyrazol-4-yl)-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]quinoline;trihydrochloride
CID 22031410
6-(1H-pyrazol-4-yl)-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]quinoline
CID 22031411
6-(1-trityl-1H-pyrazol-4-yl)-4-[4-(4-trifluoromethylsulfonylphenoxy)piperidin-1-yl] quinoline
CID 22031520
6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]quinoline;trihydrochloride
CID 22031547
6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-4-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidin-1-yl]quinoline
CID 22031548
4-[4-(2-fluoro-4-methylsulfonylphenoxy)piperidin-1-yl]-6-(1H-pyrazol-4-yl)quinoline
CID 22031812
4-[4-(2-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline;trihydrochloride
CID 22031925
4-[4-(2-methylsulfonylphenoxy)piperidin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline
CID 22031926

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluoro-2-methylsulfonylphenoxy)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline?
The IUPAC name of 4-[4-(4-fluoro-2-methylsulfonylphenoxy)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline (CID 69158051) is 4-[4-(4-fluoro-2-methylsulfonylphenoxy)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline.
What is the SMILES notation for 4-[4-(4-fluoro-2-methylsulfonylphenoxy)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline?
The canonical SMILES for 4-[4-(4-fluoro-2-methylsulfonylphenoxy)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline is CS(=O)(=O)c1cc(F)ccc1OC1CCN(c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4C(F)(F)F)cc23)CC1.
What is the InChIKey of 4-[4-(4-fluoro-2-methylsulfonylphenoxy)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline?
The InChIKey is LVDIHZRRNZJZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36F4N4O3S/c1-56(53,54)41-28-34(45)18-20-40(41)55-35-22-25-51(26-23-35)39-21-24-49-38-19-17-30(27-36(38)39)37-29-52(50-42(37)44(46,47)48)43(31-11-5-2-6-12-31,32-13-7-3-8-14-32)33-15-9-4-10-16-33/h2-21,24,27-29,35H,22-23,25-26H2,1H3.
What are the key properties of 4-[4-(4-fluoro-2-methylsulfonylphenoxy)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline?
4-[4-(4-fluoro-2-methylsulfonylphenoxy)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline has a molecular weight of 776.86 g/mol, XLogP of 9.55, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluoro-2-methylsulfonylphenoxy)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline is sourced from PubChem (CID 69158051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).