![CAS 186390-35-2 [1,1′-Biphenyl]-2-carboxamide, N-[1,2,3,4-tetrahydro-2-(1H-imidazol-2-ylmethyl)-6-isoquinolinyl]-4′-(trifluoromethyl)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/186390-35-2.gif)
CAS RN: 186390-35-2
[1,1′-Biphenyl]-2-carboxamide, N-[1,2,3,4-tetrahydro-2-(1H-imidazol-2-ylmethyl)-6-isoquinolinyl]-4′-(trifluoromethyl)-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260626 | 1mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS186390-35-2
- Purity/Analytical Methods: >99.0%
186390-35-2 / N-[2-(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
Basic Information
CAS
186390-35-2
Multi CAS
No
Molecular Formula
C27H23F3N4O
Molecular Weight
476.500000
Exact Mass
476.182396
SMILES
C1CN(CC2=C1C=C(C=C2)NC(=O)C3=CC=CC=C3C4=CC=C(C=C4)C(F)(F)F)CC5=NC=CN5
InChI
InChI=1S/C27H23F3N4O/c28-27(29,30)21-8-5-18(6-9-21)23-3-1-2-4-24(23)26(35)33-22-10-7-20-16-34(14-11-19(20)15-22)17-25-31-12-13-32-25/h1-10,12-13,15H,11,14,16-17H2,(H,31,32)(H,33,35)
InChIKey
XGJYPBLLKVZMKG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
23
Fraction Csp3
0.19
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
127.68
TPSA
61.02
LogP / Solubility
WLOGP
5.91
MLOGP
5.23
XLogP3
4.8
Consensus LogP
5.31
Log S (ESOL)
-6.67
Class (ESOL)
Insoluble
Log S (Ali)
-7.73
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.26
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)
-1.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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