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CAS 872332-67-7 3-aMino-N-(4-((4-ethylpiperazin-1-yl)Methyl)-3-(trifluoroMethyl)phenyl)-4-MethylbenzaMide molecular structure lightbox
CAS RN: 872332-67-7

3-aMino-N-(4-((4-ethylpiperazin-1-yl)Methyl)-3-(trifluoroMethyl)phenyl)-4-MethylbenzaMide

  • Product code: SSC-196972
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 872332-67-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

872332-67-7 / 3-amino-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide

Standard CAS: 872332-67-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
872332-67-7
Multi CAS
No
Molecular Formula
C22F3H27N4O
Molecular Weight
420.500000
Exact Mass
420.213696
InChI
InChI=1S/C22H27F3N4O/c1-3-28-8-10-29(11-9-28)14-17-6-7-18(13-19(17)22(23,24)25)27-21(30)16-5-4-15(2)20(26)12-16/h4-7,12-13H,3,8-11,14,26H2,1-2H3,(H,27,30)
InChIKey
KSFMGSVRGZBRIO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.41
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
112.38
TPSA
61.6

LogP / Solubility

WLOGP
3.99
MLOGP
3.53
XLogP3
3.3
Consensus LogP
3.61
Log S (ESOL)
-4.92
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.89
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.3
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)
-2.45

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
2.5

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