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CAS 84501-68-8 Ethyl 4-[[1-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidine-1-carboxylate molecular structure lightbox
CAS RN: 84501-68-8

Ethyl 4-[[1-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]amino]piperidine-1-carboxylate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251107 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS84501-68-8
  • Purity/Analytical Methods: >99.0%
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84501-68-8 / ethyl 4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate

Standard CAS: 84501-68-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
84501-68-8
Multi CAS
No
Molecular Formula
C22FH25N4O2
Molecular Weight
396.500000
Exact Mass
396.196154
InChI
InChI=1S/C22H25FN4O2/c1-2-29-22(28)26-13-11-18(12-14-26)24-21-25-19-5-3-4-6-20(19)27(21)15-16-7-9-17(23)10-8-16/h3-10,18H,2,11-15H2,1H3,(H,24,25)
InChIKey
MMPSFTZVUMTCKV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
15
Fraction Csp3
0.36
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
110.47
TPSA
59.39

LogP / Solubility

WLOGP
4.26
MLOGP
3.77
XLogP3
4.3
Consensus LogP
4.11
Log S (ESOL)
-5.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.88
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.37
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)
-2.12

Drug-likeness / Medicinal Chemistry

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

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