Compound 61
  CheckMol                        TMF02:r0:m0
MF=C22H22F3N MW=357.42
 26 28  0  4  1               999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5080    0.0118   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5197   -1.4726   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0159    0.0236   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5197    1.5197   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.2356    2.2737   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.8274    2.2737   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.2474    3.7817   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.8392    3.7817   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.5551    4.5474   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.0367    4.5356   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3208    3.8052   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049    4.5592   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8891    3.8288   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1732    4.5828   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1614    6.0907   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    7.4573    3.8523   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537    6.8565   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    7.4455    6.8447   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    4.8419    8.3644   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.5460    6.1143   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    7.4337    8.3526   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    6.1260    9.1184   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.5343    9.1184   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.2384    6.8800   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    2.2266    8.3880   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6 02  0  1  0  0
  5  7 01  0  1  0  0
  6  8 01  0  1  0  0
  7  9 02  0  1  0  0
  8 10 02  0  1  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18 01  0  1  0  0
 16 19 02  0  1  0  0
 18 20 01  0  2  0  0
 18 21 02  0  1  0  0
 19 22 01  0  1  0  0
 20 23 01  0  1  0  0
 20 24 02  0  1  0  0
 21 25 01  0  1  0  0
 24 26 01  0  1  0  0
  9 10 01  0  1  0  0
 22 23 02  0  1  0  0
 25 26 02  0  1  0  0
M  END

2D Structure

Cinacalcet

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Chemical Name - Cinacalcet
Mol Weight - 357.418
Smiles - C[C@H](c1cccc2ccccc12)NCCCc1cccc(C(F)(F)F)c1

Property Name	Property Value
Mol Name	Cinacalcet
Molweight	357.418
Monoisotopic Mass	357.170433
Clogp	5.648
Clogs	-5.652
H Acceptors	1
H Donors	1
Total Surface Area	274.58
Relative Psa	0.041736
Polar Surface Area	12.03
Druglikeness	-4.5796
Mutagenic	none
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Shape Index	0.57692
Molecular Flexibility	0.47967
Molecular Complexity	0.74654
Fragments	1
Non H Atoms	26
Non Ch Atoms	4
Electronegative Atoms	4
Stereo Centers	1
Rotatable Bonds	7
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	16
Sp3 Atoms	7
Symmetric Atoms	2
Amines	1
Alkyl Amines	1
Basic Nitrogens	1
Smiles	C[C@H](c1cccc2ccccc12)NCCCc1cccc(C(F)(F)F)c1
InChIKey
InChI	C22H22NF3

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1 — Cinacalcet | 2 — Cinacalcet