2,2,2-Trifluoro-N'-[(1R,2E,4R)-1,7,7-trimethylbicyclo[2.2.1]hept-2-ylidene]acetohydrazide

ID: ALA4529177

PubChem CID: 155545247

Max Phase: Preclinical

Molecular Formula: C12H17F3N2O

Molecular Weight: 262.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/NC(=O)C(F)(F)F)C2

Standard InChI:  InChI=1S/C12H17F3N2O/c1-10(2)7-4-5-11(10,3)8(6-7)16-17-9(18)12(13,14)15/h7H,4-6H2,1-3H3,(H,17,18)/b16-8+/t7-,11+/m1/s1

Standard InChI Key:  QCSKVWVDKPUNRT-DZKBWBLDSA-N

Molfile:  

 
     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    6.9668   -9.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2103  -10.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2775  -10.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9668  -11.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2775  -10.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6519  -10.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6519  -10.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9668   -8.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0481  -10.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0770  -10.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9585  -12.0928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5702   -9.6447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621  -10.0526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1548   -9.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4467  -10.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1555   -8.8261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7990  -10.4198    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6453   -9.7443    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3062  -10.8915    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  1  0
  4  2  1  0
  5  3  1  0
  6  1  1  0
  7  6  1  0
  1  8  1  1
  9  2  1  0
 10  2  1  0
  4 11  1  1
  4  5  1  0
  7  4  1  0
  3 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  1  0
 15 18  1  0
 15 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4529177

   ---

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: 262.27

Molecular Weight (Monoisotopic): 262.1293

AlogP: 2.87

#Rotatable Bonds: 1

Polar Surface Area: 41.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.74

CX Basic pKa: 0.49

CX LogP: 3.11

CX LogD: 3.11

Aromatic Rings: ┄

Heavy Atoms: 18

QED Weighted: 0.73

Np Likeness Score: 0.16

References

1. Kovaleva KS, Zubkov FI, Bormotov NI, Novikov RA, Dorovatovskii PV, Khrustalev VN, Gatilov YV, Zarubaev VV, Yarovaya OI, Shishkina LN, Salakhutdinov NF..  (2018)  Synthesis of d-(+)-camphor-based N-acylhydrazones and their antiviral activity.,  9  (12): [PMID:30746065] [10.1039/C8MD00442K]

Source

Source(1):

• Scientific Literature