![CAS 2241651-99-8 Methanone, [4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl][4-[1-[(3-fluorophenyl)methyl]-1H-benzimidazol-2-yl]-1-piperidinyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2241651-99-8.gif)
CAS RN: 2241651-99-8
Methanone, [4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl][4-[1-[(3-fluorophenyl)methyl]-1H-benzimidazol-2-yl]-1-piperidinyl]-
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3 package records1 with current stock1 grade group
- Product code: starshine_CAS2241651-99-8
- Purity/Analytical Methods: >99.0%
2241651-99-8 / [4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]methanone
Basic Information
CAS
2241651-99-8
Multi CAS
No
Molecular Formula
C34H31F2N3O3
Molecular Weight
567.600000
Exact Mass
567.233348
SMILES
COC1=C(C=CC(=C1)C(=O)N2CCC(CC2)C3=NC4=CC=CC=C4N3CC5=CC(=CC=C5)F)OCC6=CC(=CC=C6)F
InChI
InChI=1S/C34H31F2N3O3/c1-41-32-20-26(12-13-31(32)42-22-24-7-5-9-28(36)19-24)34(40)38-16-14-25(15-17-38)33-37-29-10-2-3-11-30(29)39(33)21-23-6-4-8-27(35)18-23/h2-13,18-20,25H,14-17,21-22H2,1H3
InChIKey
HDKZBBHJFURFLF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
27
Fraction Csp3
0.24
Rotatable bonds
8
H-bond acceptors
5
Molar refractivity
156.84
TPSA
56.59
LogP / Solubility
WLOGP
6.97
MLOGP
6.18
XLogP3
6.4
Consensus LogP
6.52
Log S (ESOL)
-7.7
Class (ESOL)
Insoluble
Log S (Ali)
-9.25
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.09
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-1.23
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5
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