1-(Prop-2-yn-1-yl)-4-(3-(trifluoromethyl)phenethyl)piperidine

ID: ALA4539823

PubChem CID: 134366939

Max Phase: Preclinical

Molecular Formula: C17H20F3N

Molecular Weight: 295.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C#CCN1CCC(CCc2cccc(C(F)(F)F)c2)CC1

Standard InChI:  InChI=1S/C17H20F3N/c1-2-10-21-11-8-14(9-12-21)6-7-15-4-3-5-16(13-15)17(18,19)20/h1,3-5,13-14H,6-12H2

Standard InChI Key:  JCBDGKMIXGDXFQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
   16.7400  -15.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7400  -16.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4453  -16.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1547  -16.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1547  -15.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4453  -14.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0270  -14.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0246  -14.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0245  -13.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8613  -16.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8591  -17.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5657  -17.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5581  -18.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2639  -18.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9737  -18.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9733  -17.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2669  -17.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6806  -17.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3887  -17.7341    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.6800  -16.5089    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.3861  -16.9093    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  7  8  1  0
  8  9  3  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4539823

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 295.35

Molecular Weight (Monoisotopic): 295.1548

AlogP: 3.98

#Rotatable Bonds: 4

Polar Surface Area: 3.24

Molecular Species: BASE

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.62

CX LogP: 4.46

CX LogD: 3.22

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.76

Np Likeness Score: -1.33

References

1. Knez D, Colettis N, Iacovino LG, Sova M, Pišlar A, Konc J, Lešnik S, Higgs J, Kamecki F, Mangialavori I, Dolšak A, Žakelj S, Trontelj J, Kos J, Binda C, Marder M, Gobec S..  (2020)  Stereoselective Activity of 1-Propargyl-4-styrylpiperidine-like Analogues That Can Discriminate between Monoamine Oxidase Isoforms A and B.,  63  (3): [PMID:31917923] [10.1021/acs.jmedchem.9b01886]

Source

Source(1):

• Scientific Literature