TRPA1-IN-2

CAT: 0607-BA7050-5.1Size: 1 mL (10 mM in DMSO)Dry Ice: NoHazardous: No

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CAT#:0607-BA7050-5.1Size:1 mL (10 mM in DMSO)

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

2415206-22-1

Form

A solid

Molecular Formula

C24H25F3N4O

Molecular Weight

442.48

Shipping Conditions

Blue ice

Storage Conditions

-20°C.

Chemical Information

Trpa1-IN-2

CAS Number	2415206-22-1
PubChem CID	155367197
IUPAC Name	4-[[1-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]cyclopentyl]amino]benzonitrile
Molecular Formula	C24H25F3N4O
Molecular Weight	442.5
XLogP	4.7
Topological Polar Surface Area	59.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Heavy Atom Count	32
Formal Charge	0
Complexity	688

SMILES

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

InChI

InChI=1S/C24H25F3N4O/c25-24(26,27)19-5-9-21(10-6-19)30-13-15-31(16-14-30)22(32)23(11-1-2-12-23)29-20-7-3-18(17-28)4-8-20/h3-10,29H,1-2,11-16H2

InChIKey

QBMIXUICHJFOFY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2415206-22-1

CID: 155367197

Formula: C24H25F3N4O

MW: 442.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	442.5
XLogP3	4.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	442.19804592
Monoisotopic Mass	442.19804592
Topological Polar Surface Area	59.4 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	688
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes