2-((2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl)(methyl)amino)-N-(4-(trifluoromethoxy)phenyl)acetamide

ID: ALA4514416

PubChem CID: 49818761

Max Phase: Preclinical

Molecular Formula: C21H20F5N5O3

Molecular Weight: 485.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)CC(O)(Cn1cncn1)c1ccc(F)cc1F

Standard InChI:  InChI=1S/C21H20F5N5O3/c1-30(9-19(32)29-15-3-5-16(6-4-15)34-21(24,25)26)10-20(33,11-31-13-27-12-28-31)17-7-2-14(22)8-18(17)23/h2-8,12-13,33H,9-11H2,1H3,(H,29,32)

Standard InChI Key:  XQMCECBWDMQLIL-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4514416

   2-[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methyl-amino]-N-[4-(trifluoromethoxy)phenyl]acetamide

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: 485.41

Molecular Weight (Monoisotopic): 485.1486

AlogP: 2.91

#Rotatable Bonds: 9

Polar Surface Area: 92.51

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.79

CX Basic pKa: 6.61

CX LogP: 3.38

CX LogD: 3.31

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.45

Np Likeness Score: -1.60

References

1. Emami S, Ghobadi E, Saednia S, Hashemi SM..  (2019)  Current advances of triazole alcohols derived from fluconazole: Design, in vitro and in silico studies.,  170  [PMID:30897396] [10.1016/j.ejmech.2019.03.020]

Source

Source(1):

• Scientific Literature