![CAS 498577-46-1 N-[(2,4-difluorophenyl)methyl]-2′-{[2-(4-methoxyphenyl)acetamido]methyl}-[1,1′-biphenyl]-2-carboxamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/498577-46-1.gif)
CAS RN: 498577-46-1
N-[(2,4-difluorophenyl)methyl]-2′-{[2-(4-methoxyphenyl)acetamido]methyl}-[1,1′-biphenyl]-2-carboxamide
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS498577-46-1
- Purity/Analytical Methods: >99.0%
498577-46-1 / N-[(2,4-difluorophenyl)methyl]-2-[2-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]phenyl]benzamide
Basic Information
CAS
498577-46-1
Multi CAS
No
Molecular Formula
C30F2H26N2O3
Molecular Weight
500.500000
Exact Mass
500.191149
InChI
InChI=1S/C30H26F2N2O3/c1-37-24-14-10-20(11-15-24)16-29(35)33-18-21-6-2-3-7-25(21)26-8-4-5-9-27(26)30(36)34-19-22-12-13-23(31)17-28(22)32/h2-15,17H,16,18-19H2,1H3,(H,33,35)(H,34,36)
InChIKey
IXKPEYHRIVQTCU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
24
Fraction Csp3
0.13
Rotatable bonds
9
H-bond acceptors
3
H-bond donors
2
Molar refractivity
137.95
TPSA
67.43
LogP / Solubility
WLOGP
5.43
MLOGP
4.81
XLogP3
5.2
Consensus LogP
5.15
Log S (ESOL)
-6.25
Class (ESOL)
Insoluble
Log S (Ali)
-7.58
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.5
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.92
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
4.5
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