Phenyl (4-((4-Ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)carbamate Hydrochloride - CAS 1069112-56-6

Catalog:	BB058405
Product Name:	Phenyl (4-((4-Ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)carbamate Hydrochloride
CAS:	1069112-56-6
Synonyms:	Carbamic acid, N-[4-[(4-ethyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]-, phenyl ester

Technical Data

IUPAC Name:	phenyl N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamate
Description:	Phenyl (4-((4-Ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)carbamate Hydrochloride is an intermediate in the synthesis of N-[4-[(4-Ethyl-1-piperazinyl)methyl]-3-(trifluoromethyl)phenyl]-N'-[4-[[6-(methylamino)-4-pyrimidinyl]oxy]phenyl]urea (E926495), which is an inhibitor of RET, FLT3, KDR, c-Abl and c-Kit. Also, it prevent the growth of human thyroid cancer cells.
Molecular Weight:	407.43 + 36.46
Molecular Formula:	C21H24F3N3O2·HCl
Canonical SMILES:	CCN1CCN(CC1)CC2=C(C=C(C=C2)NC(=O)OC3=CC=CC=C3)C(F)(F)F
InChI:	InChI=1S/C21H24F3N3O2/c1-2-26-10-12-27(13-11-26)15-16-8-9-17(14-19(16)21(22,23)24)25-20(28)29-18-6-4-3-5-7-18/h3-9,14H,2,10-13,15H2,1H3,(H,25,28)
InChI Key:	SCMBKAVDEQQPOI-UHFFFAOYSA-N
References:	Weisberg, E., et al. Genes Cancer, 1, 1021-1032 (2010).

Complexity:	518
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	407.1820615
Formal Charge:	0
Heavy Atom Count:	29
Hydrogen Bond Acceptor Count:	7
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	407.1820615
Rotatable Bond Count:	6
Topological Polar Surface Area:	44.8Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4