US9133148, 9y

ID: ALA3981094

PubChem CID: 71657291

Max Phase: Preclinical

Molecular Formula: C19H23F6N3O3

Molecular Weight: 455.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccccc2N2CCOCC2)CC1

Standard InChI:  InChI=1S/C19H23F6N3O3/c20-18(21,22)16(19(23,24)25)31-17(29)28-7-5-26(6-8-28)13-14-3-1-2-4-15(14)27-9-11-30-12-10-27/h1-4,16H,5-13H2

Standard InChI Key:  QEFPMPXVTAMMDV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    3.8912   -5.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8889   -6.4578    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -3.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375   -0.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2060    2.9916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2211    5.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5164    5.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5088    3.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1929   -3.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1932   -1.8062    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2322   -2.4063    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2321   -3.6062    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  2  4  1  0
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  7  8  2  0
  7  9  1  0
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 14 15  2  0
 15 16  1  0
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 17 18  1  0
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 19 14  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 12 26  1  0
 26 27  1  0
 27  9  1  0
  5 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3981094

   1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[(2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 455.40

Molecular Weight (Monoisotopic): 455.1644

AlogP: 3.27

#Rotatable Bonds: 4

Polar Surface Area: 45.25

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.63

CX LogP: 3.47

CX LogD: 3.40

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.65

Np Likeness Score: -1.24

References

1.  (2015)  Carbamate compounds and of making and using same, 

Source

Source(1):

• BindingDB Database