![CAS 914349-64-7 1-[BIS(4-FLUOROPHENYL)METHYL]-4-(4-NITROBENZYL)PIPERAZINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/914349-64-7.gif)
CAS RN: 914349-64-7
1-[BIS(4-FLUOROPHENYL)METHYL]-4-(4-NITROBENZYL)PIPERAZINE
Product Availability
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3 package records2 with current stock2 grade groups
- Product code: starshine_CAS914349-64-7
- Purity/Analytical Methods: >99.0%
914349-64-7 / 1-[bis(4-fluorophenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
Basic Information
CAS
914349-64-7
Multi CAS
No
Molecular Formula
C24F2H23N3O2
Molecular Weight
423.500000
Exact Mass
423.175833
InChI
InChI=1S/C24H23F2N3O2/c25-21-7-3-19(4-8-21)24(20-5-9-22(26)10-6-20)28-15-13-27(14-16-28)17-18-1-11-23(12-2-18)29(30)31/h1-12,24H,13-17H2
InChIKey
BLAMRGGBDBVKNR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
18
Fraction Csp3
0.25
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
114.59
TPSA
49.62
LogP / Solubility
WLOGP
4.78
MLOGP
4.23
XLogP3
4.8
Consensus LogP
4.6
Log S (ESOL)
-5.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.48
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.1
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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