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Chemical structure of Tradipitant

GC33735

Tradipitant

Also listed as Tradipitant (VLY-686)

Tradipitant (VLY-686) (VLY-686) is a neurokinin-1 (NK-1) antagonist

ChemicalCAS622370-35-8MW587.9FormulaC28H16ClF6N5O
CAS number
622370-35-8
Molecular weight
587.9
Formula
C28H16ClF6N5O
Solubility
DMSO： 100 mg/mL (170·10 mM)
InChIKey
CAVRKWRKTNINFF-UHFFFAOYSA-N
Catalogue number
GC33735
Brand
GLPBIO
Computed properties PubChem CID 9916461 · XLogP 6.2 · TPSA 73.6 Ų · H-bond donors 0
XLogP
6.2
TPSA
73.6 Ų
H-bond donors
0
H-bond acceptors
11
Rotatable bonds
6
Heavy atoms
41

SMILES C1=CC=C(C(=C1)C(=O)C2=C(N=CC=C2)C3=C(N(N=N3)CC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)C5=CC=NC=C5)Cl

Computed descriptors from PubChem (CID 9916461), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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