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

C43H34F4N4 — CID 22927608

IUPAC4-[2-(4-fluorophenyl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline
SMILESFc1ccc(C2CCCCN2c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4C(F)(F)F)cc23)cc1
InChIInChI=1S/C43H34F4N4/c44-35-22-19-30(20-23-35)39-18-10-11-27-50(39)40-25-26-48-38-24-21-31(28-36(38)40)37-29-51(49-41(37)43(45,46)47)42(32-12-4-1-5-13-32,33-14-6-2-7-15-33)34-16-8-3-9-17-34/h1-9,12-17,19-26,28-29,39H,10-11,18,27H2
InChIKeyXGSRNWBYBGXVKU-UHFFFAOYSA-N
MW682.77 g/mol
LogP10.83
Rot. Bonds7

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

4-[2-(4-fluorophenyl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline (PubChem CID 22927608) has the molecular formula C43H34F4N4 and a molecular weight of 682.77 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline
PubChem CID22927608
Molecular FormulaC43H34F4N4
Molecular Weight682.77 g/mol
Exact Mass682.27
IUPAC Name4-[2-(4-fluorophenyl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline
SMILESFc1ccc(C2CCCCN2c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4C(F)(F)F)cc23)cc1
InChIInChI=1S/C43H34F4N4/c44-35-22-19-30(20-23-35)39-18-10-11-27-50(39)40-25-26-48-38-24-21-31(28-36(38)40)37-29-51(49-41(37)43(45,46)47)42(32-12-4-1-5-13-32,33-14-6-2-7-15-33)34-16-8-3-9-17-34/h1-9,12-17,19-26,28-29,39H,10-11,18,27H2
InChIKeyXGSRNWBYBGXVKU-UHFFFAOYSA-N
XLogP10.83
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.77
LogP ≤ 510.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-fluorophenyl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline?
The IUPAC name of 4-[2-(4-fluorophenyl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline (CID 22927608) is 4-[2-(4-fluorophenyl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline.
What is the SMILES notation for 4-[2-(4-fluorophenyl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline?
The canonical SMILES for 4-[2-(4-fluorophenyl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline is Fc1ccc(C2CCCCN2c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4C(F)(F)F)cc23)cc1.
What is the InChIKey of 4-[2-(4-fluorophenyl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline?
The InChIKey is XGSRNWBYBGXVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H34F4N4/c44-35-22-19-30(20-23-35)39-18-10-11-27-50(39)40-25-26-48-38-24-21-31(28-36(38)40)37-29-51(49-41(37)43(45,46)47)42(32-12-4-1-5-13-32,33-14-6-2-7-15-33)34-16-8-3-9-17-34/h1-9,12-17,19-26,28-29,39H,10-11,18,27H2.
What are the key properties of 4-[2-(4-fluorophenyl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline?
4-[2-(4-fluorophenyl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline has a molecular weight of 682.77 g/mol, XLogP of 10.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)piperidin-1-yl]-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline is sourced from PubChem (CID 22927608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).