Mrv1533005041512512D          

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M  END
> <DATABASE_ID>
DB09048

> <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)N1CCN(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C30H32F6N4O/c1-19-8-6-7-9-23(19)24-17-26(40-12-10-38(4)11-13-40)37-18-25(24)39(5)27(41)28(2,3)20-14-21(29(31,32)33)16-22(15-20)30(34,35)36/h6-9,14-18H,10-13H2,1-5H3

> <INCHI_KEY>
WAXQNWCZJDTGBU-UHFFFAOYSA-N

> <FORMULA>
C30H32F6N4O

> <MOLECULAR_WEIGHT>
578.603

> <EXACT_MASS>
578.248030644

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
55.879821367442084

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridin-3-yl]propanamide

> <ALOGPS_LOGP>
5.48

> <JCHEM_LOGP>
7.256654907333334

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.604906852455098

> <JCHEM_POLAR_SURFACE_AREA>
39.68000000000001

> <JCHEM_REFRACTIVITY>
148.59439999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
netupitant

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB09048

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Netupitant

> <SYNONYMS>
2-[3,5-Bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methyl-1-piperazinyl)-3-pyridinyl]propanamide; Netupitant

> <PRODUCTS>
Akynzeo

$$$$