4-(4-bromophenyl)-N-(3-fluoro-5-(trifluoromethyl)phenyl)piperidine-1-carboxamide

ID: ALA3618195

Chembl Id: CHEMBL3618195

PubChem CID: 122190863

Max Phase: Preclinical

Molecular Formula: C19H17BrF4N2O

Molecular Weight: 445.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1cc(F)cc(C(F)(F)F)c1)N1CCC(c2ccc(Br)cc2)CC1

Standard InChI:  InChI=1S/C19H17BrF4N2O/c20-15-3-1-12(2-4-15)13-5-7-26(8-6-13)18(27)25-17-10-14(19(22,23)24)9-16(21)11-17/h1-4,9-11,13H,5-8H2,(H,25,27)

Standard InChI Key:  DAFJKCOYEBEQOE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3618195

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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: 445.25

Molecular Weight (Monoisotopic): 444.0460

AlogP: 6.02

#Rotatable Bonds: 2

Polar Surface Area: 32.34

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.68

CX Basic pKa: ┄

CX LogP: 5.39

CX LogD: 5.39

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.56

Np Likeness Score: -1.73

References

1. Kusumi K, Shinozaki K, Yamaura Y, Hashimoto A, Kurata H, Naganawa A, Ueda H, Otsuki K, Matsushita T, Sekiguchi T, Kakuuchi A, Seko T..  (2015)  Discovery of novel S1P2 antagonists. Part 2: Improving the profile of a series of 1,3-bis(aryloxy)benzene derivatives.,  25  (20): [PMID:26384288] [10.1016/j.bmcl.2015.09.022]

Source

Source(1):

• Scientific Literature