132326884
  -OEChem-06192423302D

 38 39  0     0  0  0  0  0  0999 V2000
    6.1962    3.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    3.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 15  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 16  2  0  0  0  0
 13 32  1  0  0  0  0
 14 17  1  0  0  0  0
 14 33  1  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132326884

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
376

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzIYAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHwAQAAAADCjBmBQwwIPAAACIAiVSUACCAAAhAgAIiIAIZMgIICLA0ZGEIAhglgDIyIcQgAAOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[1-[3-(trifluoromethyl)phenyl]-4-piperidyl]prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[1-[3-(trifluoromethyl)phenyl]-4-piperidinyl]-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[1-[3-(trifluoromethyl)phenyl]piperidin-4-yl]prop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-[1-[3-(trifluoromethyl)phenyl]piperidin-4-yl]prop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[1-[3-(trifluoromethyl)phenyl]piperidin-4-yl]prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[1-[3-(trifluoromethyl)phenyl]-4-piperidyl]acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H17F3N2O/c1-2-14(21)19-12-6-8-20(9-7-12)13-5-3-4-11(10-13)15(16,17)18/h2-5,10,12H,1,6-9H2,(H,19,21)

> <PUBCHEM_IUPAC_INCHIKEY>
UGXRFVRNXDOCRY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
298.12929766

> <PUBCHEM_MOLECULAR_FORMULA>
C15H17F3N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
298.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)NC1CCN(CC1)C2=CC=CC(=C2)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)NC1CCN(CC1)C2=CC=CC(=C2)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
32.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
298.12929766

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  13  8
12  14  8
13  16  8
14  17  8
16  18  8
17  18  8

$$$$
