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CAS 1346528-50-4 N-(4-chloropyridin-3-yl)-4-((2,2-difluorobenzo[d][1,3]dioxol-5-yl)Methyl)piperazine-1-carboxaMide molecular structure lightbox
CAS RN: 1346528-50-4

N-(4-chloropyridin-3-yl)-4-((2,2-difluorobenzo[d][1,3]dioxol-5-yl)Methyl)piperazine-1-carboxaMide

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  • Product code: starshine_CAS1346528-50-4
  • Purity/Analytical Methods: >99.0%
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1346528-50-4 / N-(4-chloro-3-pyridinyl)-4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine-1-carboxamide

Standard CAS: 1346528-50-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1346528-50-4
Multi CAS
No
Molecular Formula
C18H17ClF2N4O3
Molecular Weight
410.800000
Exact Mass
410.095724
SMILES
C1CN(CCN1CC2=CC3=C(C=C2)OC(O3)(F)F)C(=O)NC4=C(C=CN=C4)Cl
InChI
InChI=1S/C18H17ClF2N4O3/c19-13-3-4-22-10-14(13)23-17(26)25-7-5-24(6-8-25)11-12-1-2-15-16(9-12)28-18(20,21)27-15/h1-4,9-10H,5-8,11H2,(H,23,26)
InChIKey
YWGYNGCRVZLMCS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
97.76
TPSA
66.93

LogP / Solubility

WLOGP
3.41
MLOGP
3.02
XLogP3
2.6
Consensus LogP
3.01
Log S (ESOL)
-4.65
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.52
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.81

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Health Hazard
Signal
Warning
GHS Hazard Statements
H361 (100%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity] H361f (100%): Suspected of damaging fertility [Warning Reproductive toxicity]
Precautionary Statement Codes
P203, P280, P318, P405, and P501

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