Home Other Building Blocks 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

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 No.:
170729-80-3
Catalog Number:
AG0034H4
Molecular Formula:
C23H21F7N4O3
Molecular Weight:
534.4267
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
250mg
98%
In Stock USA
United States
$132
- +
1g
98%
In Stock USA
United States
$187
- +
5g
98%
In Stock USA
United States
$523
- +
25g
98%
In Stock USA
United States
$1532
- +
Product Description
Catalog Number:
AG0034H4
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
IUPAC Name:
3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
InChI:
InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1
InChI Key:
ATALOFNDEOCMKK-OITMNORJSA-N
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
UNII:
1NF15YR6UY
NSC Number:
748825
Properties
Complexity:
810  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
3  
Defined Bond Stereocenter Count:
0
Exact Mass:
534.15g/mol
Formal Charge:
0
Heavy Atom Count:
37  
Hydrogen Bond Acceptor Count:
12  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
534.435g/mol
Monoisotopic Mass:
534.15g/mol
Rotatable Bond Count:
6  
Topological Polar Surface Area:
75.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2  
Literature
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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
Properties