1,1,1,3,3,3-hexafluoropropan-2-yl 4-(2-(piperidin-1-yl)-4-(trifluoromethyl)benzyl)piperazine-1-carboxylate

ID: ALA4550205

Chembl Id: CHEMBL4550205

PubChem CID: 155550747

Max Phase: Preclinical

Molecular Formula: C21H24F9N3O2

Molecular Weight: 521.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CCCCC2)CC1

Standard InChI:  InChI=1S/C21H24F9N3O2/c22-19(23,24)15-5-4-14(16(12-15)32-6-2-1-3-7-32)13-31-8-10-33(11-9-31)18(34)35-17(20(25,26)27)21(28,29)30/h4-5,12,17H,1-3,6-11,13H2

Standard InChI Key:  BYENLAAWZDJLPX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4550205

   ---

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: 521.42

Molecular Weight (Monoisotopic): 521.1725

AlogP: 5.44

#Rotatable Bonds: 4

Polar Surface Area: 36.02

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 6.37

CX LogP: 5.41

CX LogD: 5.38

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.49

Np Likeness Score: -1.09

References

1. Cisar JS, Weber OD, Clapper JR, Blankman JL, Henry CL, Simon GM, Alexander JP, Jones TK, Ezekowitz RAB, O'Neill GP, Grice CA..  (2018)  Identification of ABX-1431, a Selective Inhibitor of Monoacylglycerol Lipase and Clinical Candidate for Treatment of Neurological Disorders.,  61  (20): [PMID:30067909] [10.1021/acs.jmedchem.8b00951]

Source

Source(1):

• Scientific Literature