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Tradipitant

CAS No.:
622370-35-8
Catalog Number:
AG00EK6I
Molecular Formula:
C28H16ClF6N5O
Molecular Weight:
587.9030
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
5mg
99%
1 week
United States
$265
- +
10mg
99%
1 week
United States
$404
- +
50mg
99%
1 week
United States
$1001
- +
100mg
99%
1 week
United States
$1376
- +
Product Description
Catalog Number:
AG00EK6I
Chemical Name:
Tradipitant
CAS Number:
622370-35-8
Molecular Formula:
C28H16ClF6N5O
Molecular Weight:
587.9030
MDL Number:
MFCD28127604
IUPAC Name:
[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]pyridin-3-yl]-(2-chlorophenyl)methanone
InChI:
InChI=1S/C28H16ClF6N5O/c29-22-6-2-1-4-20(22)26(41)21-5-3-9-37-23(21)24-25(17-7-10-36-11-8-17)40(39-38-24)15-16-12-18(27(30,31)32)14-19(13-16)28(33,34)35/h1-14H,15H2
InChI Key:
CAVRKWRKTNINFF-UHFFFAOYSA-N
SMILES:
Clc1ccccc1C(=O)c1cccnc1c1nnn(c1c1ccncc1)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
UNII:
NY0COC51FI
Properties
Complexity:
865  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
587.095g/mol
Formal Charge:
0
Heavy Atom Count:
41  
Hydrogen Bond Acceptor Count:
11  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
587.91g/mol
Monoisotopic Mass:
587.095g/mol
Rotatable Bond Count:
6  
Topological Polar Surface Area:
73.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.2  
Literature
Title Journal
In vitro and ex vivo autoradiography of the NK-1 antagonist [³H]-LY686017 in Guinea pig brain. Neuropeptides 20110401
Development of the 2nd generation neurokinin-1 receptor antagonist LY686017 for social anxiety disorder. European neuropsychopharmacology : the journal of the European College of Neuropsychopharmacology 20100201
Findings on alcohol dependence point to promising avenues for targeted therapies. JAMA 20090422
Psychopharmacology. Tackling alcoholism with drugs. Science (New York, N.Y.) 20080411
Neurokinin 1 receptor antagonism as a possible therapy for alcoholism. Science (New York, N.Y.) 20080314
[A new pharmacological treatment option for alcohol dependence discovered in transnational study: neurokinin-1 receptor antagonist as a possible therapy for alcoholism?]. Neuropsychiatrie : Klinik, Diagnostik, Therapie und Rehabilitation : Organ der Gesellschaft Osterreichischer Nervenarzte und Psychiater 20080101
Properties