(2S)-N-(2-(3,5-bis(trifluoromethyl)phenyl)-2-hydroxyethyl)-2-(4-(cyclopropylmethyl)piperazin-1-yl)-N-methyl-2-phenylacetamide

ID: ALA3542413

Chembl Id: CHEMBL3542413

PubChem CID: 118753509

Max Phase: Preclinical

Molecular Formula: C27H31F6N3O2

Molecular Weight: 543.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(CC(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@H](c1ccccc1)N1CCN(CC2CC2)CC1

Standard InChI:  InChI=1S/C27H31F6N3O2/c1-34(17-23(37)20-13-21(26(28,29)30)15-22(14-20)27(31,32)33)25(38)24(19-5-3-2-4-6-19)36-11-9-35(10-12-36)16-18-7-8-18/h2-6,13-15,18,23-24,37H,7-12,16-17H2,1H3/t23?,24-/m0/s1

Standard InChI Key:  BUXWWIVUXFTSCQ-CGAIIQECSA-N

Alternative Forms

1. Parent:

   

   ALA3542413

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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: 543.55

Molecular Weight (Monoisotopic): 543.2320

AlogP: 4.98

#Rotatable Bonds: 8

Polar Surface Area: 47.02

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.93

CX Basic pKa: 7.77

CX LogP: 4.72

CX LogD: 4.20

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.48

Np Likeness Score: -1.10

References

1. Schadt S, Kallbach S, Almeida R, Sandel J..  (2012)  Investigation of figopitant and its metabolites in rat tissue by combining whole-body autoradiography with liquid extraction surface analysis mass spectrometry.,  40  (3): [PMID:22184457] [10.1124/dmd.111.043562]

Source

Source(1):

• Scientific Literature