N-[4-(trifluoromethyl)phenyl]-N-[1-(2,2,2-trifluoro-1-phenylethyl)piperidin-4-yl]pyridin-3-amine

ID: ALA3137483

PubChem CID: 76325843

Max Phase: Preclinical

Molecular Formula: C25H23F6N3

Molecular Weight: 479.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1ccc(N(c2cccnc2)C2CCN(C(c3ccccc3)C(F)(F)F)CC2)cc1

Standard InChI:  InChI=1S/C25H23F6N3/c26-24(27,28)19-8-10-20(11-9-19)34(22-7-4-14-32-17-22)21-12-15-33(16-13-21)23(25(29,30)31)18-5-2-1-3-6-18/h1-11,14,17,21,23H,12-13,15-16H2

Standard InChI Key:  AICSYLICMPMSRW-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3137483

   N-[4-(trifluoromethyl)phenyl]-N-[1-(2,2,2-trifluoro-1-phenylethyl)piperidin-4-yl]pyridin-3-amine

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: 479.47

Molecular Weight (Monoisotopic): 479.1796

AlogP: 7.01

#Rotatable Bonds: 5

Polar Surface Area: 19.37

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.36

CX LogP: 6.06

CX LogD: 6.06

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.37

Np Likeness Score: -0.95

References

1. Martine Keenan, Paul W. Alexander, Jason H Chaplin, Michael J Abbott, Hugo Diao, Zhisen Wang, Wayne M Best, Catherine J Perez, Scott MJ Cornwall, Sarah K Keatley, RC Andrew Thompson, Susan A Charman, Karen L White, Eileen Ryan, Gong Chen, Jean-Robert Ioset, Thomas W von Geldern, Eric Chatelain. DNDi T. cruzi fenarimol series dataset from which preclinical candidate EPL-BS0967 was identified (see also related datasets: CHEMBL3137386 and CHEMBL2448688),  [10.6019/CHEMBL3137440]

Source

Source(1):

• Drugs for Neglected Diseases Initiative (DNDi)