170729-80-3 | 5-{[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl}-2,3-dihydro-1H-1,2,4-triazol-3-one

Packsize	Purity	Availability	Price	Discounted Price
5mg	98%	in stock	$15.00	$10.00
10mg	98%	in stock	$18.00	$12.00
100mg	98%	in stock	$43.00	$30.00
1g	98%	in stock	$56.00	$39.00
5g	98%	in stock	$208.00	$146.00
25g	98%	in stock	$692.00	$484.00

Description

• Catalog Number: AB45568
• Chemical Name: 5-{[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl}-2,3-dihydro-1H-1,2,4-triazol-3-one
• CAS Number: 170729-80-3
• Molecular Formula: C23H21F7N4O3
• Molecular Weight: 534.4267
• MDL Number: MFCD08277635
• SMILES: Fc1ccc(cc1)[C@H]1[C@H](OCCN1Cc1n[nH]c(=O)[nH]1)O[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C
• NSC Number: 748825

Computed Properties

• Complexity: 810
• Covalently-Bonded Unit Count: 1
• Defined Atom Stereocenter Count: 3
• Heavy Atom Count: 37
• Hydrogen Bond Acceptor Count: 12
• Hydrogen Bond Donor Count: 2
• Rotatable Bond Count: 6
• XLogP3: 4.2

Upstream Synthesis Route

This compound, 5-[2(R)-[1(R)-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-3(S)-(4-fluorophenyl)morpholin-4-ylmethyl]-3,4-dihydro-2H-1,2,4-triazol-3-one, has significant applications in chemical synthesis. It can be utilized as a versatile building block for the creation of novel molecules with potential pharmaceutical or agrochemical properties. Its unique structure provides multiple reactive sites that can be harnessed to introduce specific functional groups or stereochemistry into the desired target compound. By incorporating this compound into synthetic pathways, chemists can access a diverse range of structurally complex and biologically active molecules, making it a valuable tool in the field of organic synthesis.

Literature

• Utilization of human nuclear receptors as an early counter screen for off-target activity: a case study with a compendium of 615 known drugs.

  Toxicological sciences : an official journal of the Society of Toxicology 20150601

• Systems pharmacological analysis of drugs inducing stevens-johnson syndrome and toxic epidermal necrolysis.

  Chemical research in toxicology 20150518

• Use of high-dose cisplatin with aprepitant in an outpatient setting.

  European journal of cancer care 20120701

• [The efficacy of aprepitant and palonosetron on cisplatin doublet in lung cancer].

  Gan to kagaku ryoho. Cancer & chemotherapy 20111001

• Differential time course of action of 5-HT3 and NK1 receptor antagonists when used with highly and moderately emetogenic chemotherapy (HEC and MEC).

  Supportive care in cancer : official journal of the Multinational Association of Supportive Care in Cancer 20110901

• Palonosetron plus 3-day aprepitant and dexamethasone to prevent nausea and vomiting in patients receiving highly emetogenic chemotherapy.

  Supportive care in cancer : official journal of the Multinational Association of Supportive Care in Cancer 20110801

• Pemirolast reduces cisplatin-induced kaolin intake in rats.

  European journal of pharmacology 20110701

• [Retrospective analysis of antiemetic effect in patients receiving cisplatin].

  Gan to kagaku ryoho. Cancer & chemotherapy 20110701

• The involvement of TRPA1 channel activation in the inflammatory response evoked by topical application of cinnamaldehyde to mice.

  Life sciences 20110620

• Single-dose fosaprepitant for the prevention of chemotherapy-induced nausea and vomiting associated with cisplatin therapy: randomized, double-blind study protocol--EASE.

  Journal of clinical oncology : official journal of the American Society of Clinical Oncology 20110410

• Discovery and biological characterization of (2R,4S)-1'-acetyl-N-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}-2-(4-fluoro-2-methylphenyl)-N-methyl-4,4'-bipiperidine-1-carboxamide as a new potent and selective neurokinin 1 (NK1) receptor antagonist clinical candidate.

  Journal of medicinal chemistry 20110224

• Multicenter, phase II, placebo-controlled, double-blind, randomized study of aprepitant in Japanese patients receiving high-dose cisplatin.

  Cancer science 20101101

• Case report: delirium due to a diltiazem-fentanyl CYP3A4 drug interaction.

  General hospital psychiatry 20100101

• The tachykinin NK3 receptor agonist senktide induces locomotor activity in male Mongolian gerbils.

  European journal of pharmacology 20081214

• Characterization of the occurrence of ifosfamide-induced neurotoxicity with concomitant aprepitant.

  Journal of oncology pharmacy practice : official publication of the International Society of Oncology Pharmacy Practitioners 20080901

• Metalloelastase in lungs and alveolar macrophages is modulated by extracellular substance P in mice.

  American journal of physiology. Lung cellular and molecular physiology 20080701

• Antiemetic neurokinin-1 antagonist aprepitant and ifosfamide-induced encephalopathy.

  Annals of oncology : official journal of the European Society for Medical Oncology 20070401

• Central neurocircuitry associated with emesis.

  The American journal of medicine 20011203

• Phosphorylated morpholine acetal human neurokinin-1 receptor antagonists as water-soluble prodrugs.

  Journal of medicinal chemistry 20000323

• Structural optimization affording 2-(R)-(1-(R)-3, 5-bis(trifluoromethyl)phenylethoxy)-3-(S)-(4-fluoro)phenyl-4- (3-oxo-1,2,4-triazol-5-yl)methylmorpholine, a potent, orally active, long-acting morpholine acetal human NK-1 receptor antagonist.

  Journal of medicinal chemistry 19981105