(4-fluorophenyl)-[1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidin-4-yl]methanone

C44H34F4N4O — CID 23537510

IUPAC(4-fluorophenyl)-[1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidin-4-yl]methanone
SMILESO=C(c1ccc(F)cc1)C1CCN(c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4C(F)(F)F)cc23)CC1
InChIInChI=1S/C44H34F4N4O/c45-36-19-16-30(17-20-36)41(53)31-23-26-51(27-24-31)40-22-25-49-39-21-18-32(28-37(39)40)38-29-52(50-42(38)44(46,47)48)43(33-10-4-1-5-11-33,34-12-6-2-7-13-34)35-14-8-3-9-15-35/h1-22,25,28-29,31H,23-24,26-27H2
InChIKeyZSJLJESFVFHLQI-UHFFFAOYSA-N
MW710.78 g/mol
LogP10.20
Rot. Bonds8

About (4-fluorophenyl)-[1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidin-4-yl]methanone

(4-fluorophenyl)-[1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidin-4-yl]methanone (PubChem CID 23537510) has the molecular formula C44H34F4N4O and a molecular weight of 710.78 g/mol. Its IUPAC name is (4-fluorophenyl)-[1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidin-4-yl]methanone
PubChem CID23537510
Molecular FormulaC44H34F4N4O
Molecular Weight710.78 g/mol
Exact Mass710.27
IUPAC Name(4-fluorophenyl)-[1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidin-4-yl]methanone
SMILESO=C(c1ccc(F)cc1)C1CCN(c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4C(F)(F)F)cc23)CC1
InChIInChI=1S/C44H34F4N4O/c45-36-19-16-30(17-20-36)41(53)31-23-26-51(27-24-31)40-22-25-49-39-21-18-32(28-37(39)40)38-29-52(50-42(38)44(46,47)48)43(33-10-4-1-5-11-33,34-12-6-2-7-13-34)35-14-8-3-9-15-35/h1-22,25,28-29,31H,23-24,26-27H2
InChIKeyZSJLJESFVFHLQI-UHFFFAOYSA-N
XLogP10.20
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.78
LogP ≤ 510.20
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

3-((3-(6-Methylpyridin-2-yl)-4-(quinolin-6-yl)-1H-pyrazol-1-yl)methyl)benzamide
CID 46907143
3-((4-(6-Methylpyridin-2-yl)-3-(quinolin-6-yl)-1H-pyrazol-1-yl)methyl)benzamide
CID 46907179
1-(4-fluoro-3-(trifluoromethyl)phenyl)-9-(1-methyl-1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 51350684
1-(3,4-difluorophenyl)-9-(1-methyl-1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 51351035
1-(4-fluoro-2-(trifluoromethyl)phenyl)-9-(1-methyl-1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 51351158
4-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-N-methylquinoline-6-carboxamide
CID 132181409
N-methyl-4-[6-oxo-1-[2-[3-(1-piperidin-4-ylpyrazol-4-yl)quinolin-6-yl]ethyl]pyridazin-3-yl]-2-(trifluoromethyl)benzamide
CID 168273686
4-[1-[2,2-difluoro-2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-6-oxopyridazin-3-yl]-N-methyl-2-(trifluoromethyl)benzamide
CID 168274019
N-methyl-4-[1-[(E)-2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethenyl]-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzamide
CID 168286665
US11597728, Example 97
CID 160312974
US11597728, Example 250
CID 168058605
US11597728, Example 373
CID 168058673

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidin-4-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidin-4-yl]methanone (CID 23537510) is (4-fluorophenyl)-[1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidin-4-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidin-4-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidin-4-yl]methanone is O=C(c1ccc(F)cc1)C1CCN(c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4C(F)(F)F)cc23)CC1.
What is the InChIKey of (4-fluorophenyl)-[1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidin-4-yl]methanone?
The InChIKey is ZSJLJESFVFHLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34F4N4O/c45-36-19-16-30(17-20-36)41(53)31-23-26-51(27-24-31)40-22-25-49-39-21-18-32(28-37(39)40)38-29-52(50-42(38)44(46,47)48)43(33-10-4-1-5-11-33,34-12-6-2-7-13-34)35-14-8-3-9-15-35/h1-22,25,28-29,31H,23-24,26-27H2.
What are the key properties of (4-fluorophenyl)-[1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidin-4-yl]methanone?
(4-fluorophenyl)-[1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidin-4-yl]methanone has a molecular weight of 710.78 g/mol, XLogP of 10.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidin-4-yl]methanone is sourced from PubChem (CID 23537510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).