Compound ID	CP0069223
Compound Name	4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]piperidin-4-ol     Show/Hide
Structure
Formula	C27H26ClF5N2O
Molecular Weight	524.961
Canonical SMILES	OC1(CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccc(Cl)c(c1)C(F)(F)F     Show/Hide
InChI	InChI=1S/C27H26ClF5N2O/c28-25-11-2-19(18-24(25)27(31,32)33)26(36)12-16-34(17-13-26)14-1-15-35(22-7-3-20(29)4-8-22)23-9-5-21(30)6-10-23/h2-11,18,36H,1,12-17H2     Show/Hide
InChIKey	FOLXSEMOHDUPCN-UHFFFAOYSA-N
Physicochemical Property	logP 7.1488 Rotatable Bonds 7 Heavy Atom Count 36 Polar Areas 26.71 Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 3 Complexity 36 "RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count).     Show/Hide
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PubChem ID	CID: 145988693
ChEMBL ID	CHEMBL4291048

Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity

Cell Line ID	Cell Line Name	Cell Line Organism
CL000035	NIH 3T3  Cell Line Info	Mus musculus (Mouse)	2
1	IC50 = 4000 nM	TI    LI    LO    TS
2	IC50 = 6800 nM	TI    LI    LO    TS
CL000111	MDA-MB-231  Cell Line Info	Homo sapiens (Human)	1
1	IC50 = 3500 nM	TI    LI    LO    TS