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CAS 1228184-65-3 1-{2-[4-(4-Methoxybenzoyloxy)phenyl]ethyl}-2-(4-trifluoromethylbenzoylamino)-1H-benzoimidazole-5-carboxylic acid hydrate molecular structure lightbox
CAS RN: 1228184-65-3

1-{2-[4-(4-Methoxybenzoyloxy)phenyl]ethyl}-2-(4-trifluoromethylbenzoylamino)-1H-benzoimidazole-5-carboxylic acid hydrate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260430 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1228184-65-3
  • Purity/Analytical Methods: >99.0%
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1228184-65-3 / 1-[2-[4-(4-methoxybenzoyl)oxyphenyl]ethyl]-2-[[4-(trifluoromethyl)benzoyl]amino]benzimidazole-5-carboxylic acid;hydrate

Standard CAS: 1228184-65-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1228184-65-3
Multi CAS
No
Molecular Formula
C32H26F3N3O7
Molecular Weight
621.600000
Exact Mass
621.172285
SMILES
COC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)CCN3C4=C(C=C(C=C4)C(=O)O)N=C3NC(=O)C5=CC=C(C=C5)C(F)(F)F.O
InChI
InChI=1S/C32H24F3N3O6.H2O/c1-43-24-13-6-21(7-14-24)30(42)44-25-11-2-19(3-12-25)16-17-38-27-15-8-22(29(40)41)18-26(27)36-31(38)37-28(39)20-4-9-23(10-5-20)32(33,34)35;/h2-15,18H,16-17H2,1H3,(H,40,41)(H,36,37,39);1H2
InChIKey
LLTPCGBKXOESTJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
45
Aromatic heavy atom count
27
Fraction Csp3
0.12
Rotatable bonds
9
H-bond acceptors
7
H-bond donors
2
Molar refractivity
157.8
TPSA
151.25

LogP / Solubility

WLOGP
5.65
MLOGP
5.02
XLogP3
5.65
Consensus LogP
5.44
Log S (ESOL)
-7.1
Class (ESOL)
Insoluble
Log S (Ali)
-8.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.47
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.5

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
5

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