Oteseconazole
C23H16F7N5O2
1340593-59-0 Copyright (C) 2025 ACS
 37 40  0  0  1  0  0  0  0  0999 V2000
    5.3349    4.6798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1049    6.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    3.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5649    3.3461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1049    7.5534    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7711    6.7834    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    3.1398    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7598    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.8849    6.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6549    7.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1949    7.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1949    5.8070    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.7349    7.3471    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.1949    8.8871    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    5.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    4.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    6.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    5.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    7.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    6.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6449    6.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4149    7.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4149    4.6798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9549    7.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9549    4.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7249    6.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    2.3698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9144    1.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4227    1.4645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4385    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8985    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2649    6.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0349    7.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0349    4.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5749    7.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5749    4.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3449    6.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 15  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 21  1  0  0  0  0
  3 27  1  0  0  0  0
  7 16  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 26 32  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <cas.rn>
1340593-59-0

> <ca.index.name>
2-Pyridineethanol, α-(2,4-difluorophenyl)-β,β-difluoro-α-(1H-tetrazol-1-ylmethyl)-5-[4-(2,2,2-trifluoroethoxy)phenyl]-, (αR)-

> <molecular.formula>
C23H16F7N5O2

> <smiles.canonical>
FC1=CC=C(C(F)=C1)C(O)(CN2N=NN=C2)C(F)(F)C=3N=CC(=CC3)C4=CC=C(OCC(F)(F)F)C=C4

> <smiles.isomeric>
[C@@](C(F)(F)C1=CC=C(C=N1)C2=CC=C(OCC(F)(F)F)C=C2)(CN3C=NN=N3)(O)C4=C(F)C=C(F)C=C4

> <molecular.weight>
527.40

> <boiling.point.predicted>
609.231±65.00 °C    Press: 760.00 Torr

> <density.predicted>
1.473±0.14 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
10.493±0.29    Most Acidic Temp: 25 °C

$$$$
