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Chemical structure of TRPA1-IN-2

GC26096

TRPA1-IN-2

Also known as 4-[[1-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]cyclopentyl]amino]benzonitrile

TRPA1-IN-2 (compound 1) is a potent and orally active TRPA1 inhibitor with an IC50 value of 0·04 µM

ChemicalCAS2415206-22-1MW442.48FormulaC24H25F3N4O
CAS number
2415206-22-1
Molecular weight
442.48
Formula
C24H25F3N4O
Solubility
DMSO ： 100 mg/mL (226·00 mM; Need ultrasonic)
InChIKey
QBMIXUICHJFOFY-UHFFFAOYSA-N
Catalogue number
GC26096
Brand
GLPBIO
Computed properties PubChem CID 155367197 · XLogP 4.7 · TPSA 59.4 Ų · H-bond donors 1
XLogP
4.7
TPSA
59.4 Ų
H-bond donors
1
H-bond acceptors
7
Rotatable bonds
4
Heavy atoms
32

SMILES C1CCC(C1)(C(=O)N2CCN(CC2)C3=CC=C(C=C3)C(F)(F)F)NC4=CC=C(C=C4)C#N

Computed descriptors from PubChem (CID 155367197), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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