4-(4-methoxypiperidin-1-yl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline

C38H33F3N4O — CID 22031667

IUPAC4-(4-methoxypiperidin-1-yl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline
SMILESCOC1CCN(c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4C(F)(F)F)cc23)CC1
InChIInChI=1S/C38H33F3N4O/c1-46-31-20-23-44(24-21-31)35-19-22-42-34-18-17-27(25-32(34)35)33-26-45(43-36(33)38(39,40)41)37(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-19,22,25-26,31H,20-21,23-24H2,1H3
InChIKeyQBTCNPOKFAXZMC-UHFFFAOYSA-N
MW618.70 g/mol
LogP8.57
Rot. Bonds7

About 4-(4-methoxypiperidin-1-yl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline

4-(4-methoxypiperidin-1-yl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline (PubChem CID 22031667) has the molecular formula C38H33F3N4O and a molecular weight of 618.70 g/mol. Its IUPAC name is 4-(4-methoxypiperidin-1-yl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline.

Molecular Properties

Compound Name4-(4-methoxypiperidin-1-yl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline
PubChem CID22031667
Molecular FormulaC38H33F3N4O
Molecular Weight618.70 g/mol
Exact Mass618.26
IUPAC Name4-(4-methoxypiperidin-1-yl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline
SMILESCOC1CCN(c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4C(F)(F)F)cc23)CC1
InChIInChI=1S/C38H33F3N4O/c1-46-31-20-23-44(24-21-31)35-19-22-42-34-18-17-27(25-32(34)35)33-26-45(43-36(33)38(39,40)41)37(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-19,22,25-26,31H,20-21,23-24H2,1H3
InChIKeyQBTCNPOKFAXZMC-UHFFFAOYSA-N
XLogP8.57
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.70
LogP ≤ 58.57
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-(4-methoxypiperidin-1-yl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline?
The IUPAC name of 4-(4-methoxypiperidin-1-yl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline (CID 22031667) is 4-(4-methoxypiperidin-1-yl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline.
What is the SMILES notation for 4-(4-methoxypiperidin-1-yl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline?
The canonical SMILES for 4-(4-methoxypiperidin-1-yl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline is COC1CCN(c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4C(F)(F)F)cc23)CC1.
What is the InChIKey of 4-(4-methoxypiperidin-1-yl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline?
The InChIKey is QBTCNPOKFAXZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33F3N4O/c1-46-31-20-23-44(24-21-31)35-19-22-42-34-18-17-27(25-32(34)35)33-26-45(43-36(33)38(39,40)41)37(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-19,22,25-26,31H,20-21,23-24H2,1H3.
What are the key properties of 4-(4-methoxypiperidin-1-yl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline?
4-(4-methoxypiperidin-1-yl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline has a molecular weight of 618.70 g/mol, XLogP of 8.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxypiperidin-1-yl)-6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinoline is sourced from PubChem (CID 22031667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).