Mrv1533005041517152D          

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M  END
> <DATABASE_ID>
DBMET01380

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCC(C)(O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C31H33F6N3O2/c1-19-8-6-7-9-23(19)24-17-26(40-12-10-29(4,42)11-13-40)38-18-25(24)39(5)27(41)28(2,3)20-14-21(30(32,33)34)16-22(15-20)31(35,36)37/h6-9,14-18,42H,10-13H2,1-5H3

> <INCHI_KEY>
GMWVPBPDWXVQEG-UHFFFAOYSA-N

> <FORMULA>
C31H33F6N3O2

> <MOLECULAR_WEIGHT>
593.614

> <EXACT_MASS>
593.247696293

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
57.172447258286695

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4-hydroxy-4-methylpiperidin-1-yl)-4-(2-methylphenyl)pyridin-3-yl]-N,2-dimethylpropanamide

> <ALOGPS_LOGP>
5.60

> <JCHEM_LOGP>
7.008171589333333

> <ALOGPS_LOGS>
-5.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.976850238849703

> <JCHEM_PKA_STRONGEST_BASIC>
5.780331589703508

> <JCHEM_POLAR_SURFACE_AREA>
56.67

> <JCHEM_REFRACTIVITY>
150.9068

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-(4-hydroxy-4-methylpiperidin-1-yl)-4-(2-methylphenyl)pyridin-3-yl]-N,2-dimethylpropanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01380

> <NAME>
N-oxide Netupitant

$$$$