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CAS 487051-12-7 N-[3-[1-[[4-(3,4-Difluorophenoxy)phenyl]methyl]-4-piperidinyl]-4-methylphenyl]-2-methylpropanamidehydrochloride molecular structure lightbox
CAS RN: 487051-12-7

N-[3-[1-[[4-(3,4-Difluorophenoxy)phenyl]methyl]-4-piperidinyl]-4-methylphenyl]-2-methylpropanamidehydrochloride

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251121 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS487051-12-7
  • Purity/Analytical Methods: >99.0%
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487051-12-7 / N-[3-[1-[[4-(3,4-difluorophenoxy)phenyl]methyl]piperidin-4-yl]-4-methylphenyl]-2-methylpropanamide

Standard CAS: 487051-12-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
487051-12-7
Multi CAS
Yes
Molecular Formula
C29F2H32N2O2
Molecular Weight
478.600000
Exact Mass
478.243185
InChI
InChI=1S/C29H32F2N2O2/c1-19(2)29(34)32-23-7-4-20(3)26(16-23)22-12-14-33(15-13-22)18-21-5-8-24(9-6-21)35-25-10-11-27(30)28(31)17-25/h4-11,16-17,19,22H,12-15,18H2,1-3H3,(H,32,34)
InChIKey
VMLZFUVIKCGATC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
18
Fraction Csp3
0.34
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
1
Molar refractivity
134.77
TPSA
41.57

LogP / Solubility

WLOGP
7.04
MLOGP
6.23
XLogP3
6.3
Consensus LogP
6.52
Log S (ESOL)
-7.16
Class (ESOL)
Insoluble
Log S (Ali)
-8.57
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.45
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-0.64

Drug-likeness / Medicinal Chemistry

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

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