Mrv0541 09111223342D          

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M  END
> <DATABASE_ID>
CHEM031638

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC(=C(Cl)C=C1)C(F)(F)F)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H32ClF3N2O2.ClH/c1-35(2)27(37)29(22-9-5-3-6-10-22,23-11-7-4-8-12-23)17-20-36-18-15-28(38,16-19-36)24-13-14-26(31)25(21-24)30(32,33)34;/h3-14,21,38H,15-20H2,1-2H3;1H

> <INCHI_KEY>
GEWHMNRKXIVZJF-UHFFFAOYSA-N

> <FORMULA>
C30H33Cl2F3N2O2

> <MOLECULAR_WEIGHT>
581.496

> <EXACT_MASS>
580.187118339

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
54.613968559033935

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl}-N,N-dimethyl-2,2-diphenylbutanamide hydrochloride

> <JCHEM_LOGP>
5.649039340333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.904154046272907

> <JCHEM_PKA_STRONGEST_BASIC>
9.316513986884377

> <JCHEM_POLAR_SURFACE_AREA>
43.78

> <JCHEM_REFRACTIVITY>
145.2927

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-{4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl}-N,N-dimethyl-2,2-diphenylbutanamide hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Enterocin L50

> <CAS>
214899-00-0

$$$$