1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidine-4-carbaldehyde

C38H31F3N4O — CID 139997626

IUPAC1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidine-4-carbaldehyde
SMILESO=CC1CCN(c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4C(F)(F)F)cc23)CC1
InChIInChI=1S/C38H31F3N4O/c39-38(40,41)36-33(28-16-17-34-32(24-28)35(18-21-42-34)44-22-19-27(26-46)20-23-44)25-45(43-36)37(29-10-4-1-5-11-29,30-12-6-2-7-13-30)31-14-8-3-9-15-31/h1-18,21,24-27H,19-20,22-23H2
InChIKeyXYBKSUXFMIOVDQ-UHFFFAOYSA-N
MW616.69 g/mol
LogP8.37
Rot. Bonds7

About 1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidine-4-carbaldehyde

1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidine-4-carbaldehyde (PubChem CID 139997626) has the molecular formula C38H31F3N4O and a molecular weight of 616.69 g/mol. Its IUPAC name is 1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidine-4-carbaldehyde
PubChem CID139997626
Molecular FormulaC38H31F3N4O
Molecular Weight616.69 g/mol
Exact Mass616.24
IUPAC Name1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidine-4-carbaldehyde
SMILESO=CC1CCN(c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4C(F)(F)F)cc23)CC1
InChIInChI=1S/C38H31F3N4O/c39-38(40,41)36-33(28-16-17-34-32(24-28)35(18-21-42-34)44-22-19-27(26-46)20-23-44)25-45(43-36)37(29-10-4-1-5-11-29,30-12-6-2-7-13-30)31-14-8-3-9-15-31/h1-18,21,24-27H,19-20,22-23H2
InChIKeyXYBKSUXFMIOVDQ-UHFFFAOYSA-N
XLogP8.37
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.69
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidine-4-carbaldehyde?
The IUPAC name of 1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidine-4-carbaldehyde (CID 139997626) is 1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidine-4-carbaldehyde.
What is the SMILES notation for 1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidine-4-carbaldehyde?
The canonical SMILES for 1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidine-4-carbaldehyde is O=CC1CCN(c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4C(F)(F)F)cc23)CC1.
What is the InChIKey of 1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidine-4-carbaldehyde?
The InChIKey is XYBKSUXFMIOVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31F3N4O/c39-38(40,41)36-33(28-16-17-34-32(24-28)35(18-21-42-34)44-22-19-27(26-46)20-23-44)25-45(43-36)37(29-10-4-1-5-11-29,30-12-6-2-7-13-30)31-14-8-3-9-15-31/h1-18,21,24-27H,19-20,22-23H2.
What are the key properties of 1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidine-4-carbaldehyde?
1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidine-4-carbaldehyde has a molecular weight of 616.69 g/mol, XLogP of 8.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]piperidine-4-carbaldehyde is sourced from PubChem (CID 139997626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).