![CAS 195867-54-0 6-[2-(4-IMIDAZOLYL)ETHYLAMINO]-N-(4-TRIFLUOROMETHYLPHENYL)HEPTANECARBOXAMIDE DIMALEATE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/195867-54-0.gif)
CAS RN: 195867-54-0
6-[2-(4-IMIDAZOLYL)ETHYLAMINO]-N-(4-TRIFLUOROMETHYLPHENYL)HEPTANECARBOXAMIDE DIMALEATE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260515 | 5mg / 25mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS195867-54-0
- Purity/Analytical Methods: >99.0%
195867-54-0 / bis((Z)-but-2-enedioic acid);6-[2-(1H-imidazol-5-yl)ethylamino]-N-[4-(trifluoromethyl)phenyl]heptanamide
Basic Information
CAS
195867-54-0
Multi CAS
No
Molecular Formula
C27H33F3N4O9
Molecular Weight
614.600000
Exact Mass
614.219963
SMILES
CC(NCCC1=CN=CN1)CCCCC(=O)NC2=CC=C(C=C2)C(F)(F)F.C(=C\C(=O)O)\C(=O)O.C(=C\C(=O)O)\C(=O)O
InChI
InChI=1S/C19H25F3N4O.C4H4O4/c1-14(24-11-10-17-12-23-13-25-17)4-2-3-5-18(27)26-16-8-6-15(7-9-16)19(20,21)22;5-3(6)1-2-4(7)8/h6-9,12-14,24H,2-5,10-11H2,1H3,(H,23,25)(H,26,27);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKey
YRZCXESTJQMPMD-BTJKTKAUSA-N
Computed Properties
Structural Parameters
Heavy atom count
43
Aromatic heavy atom count
11
Fraction Csp3
0.33
Rotatable bonds
14
H-bond acceptors
7
H-bond donors
7
Molar refractivity
147.12
TPSA
219.01
LogP / Solubility
WLOGP
3.57
MLOGP
3.19
XLogP3
3.57
Consensus LogP
3.44
Log S (ESOL)
-5.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.18
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.3
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.93
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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![CAS 195881-94-8 2H-IMidazole-2-thione, 5-(aMinoMethyl)-1-[(2R)-5,7-difluoro-1,2,3,4-tetrahydro-2-naphthalenyl]-1,3-dihydro- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/195881-94-8.gif)