Mrv1533005041512512D
41 44 0 0 0 0 999 V2000
-1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7144 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7144 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7144 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7144 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7144 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8578 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7309 -2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5559 -4.4269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3809 -4.4269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7934 -5.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3809 -5.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5559 -5.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -5.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -6.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7309 -7.2848 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2.8578 -6.9828 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -6.1578 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4.6184 -5.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4434 -5.1414 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4.6184 -5.9664 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4.6184 -4.3164 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.7144 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7144 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7144 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
2 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
8 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
21 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
23 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
31 34 1 0 0 0 0
10 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
35 40 1 0 0 0 0
38 41 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0255552
> <DATABASE_NAME>
hmdb
> <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
$$$$