[email protected]
CAS 226228-42-8 Benzamide, N-[2-oxo-2-[[(3S)-1-(phenylmethyl)-3-pyrrolidinyl]amino]ethyl]-3-(trifluoromethyl)- molecular structure lightbox
CAS RN: 226228-42-8

Benzamide, N-[2-oxo-2-[[(3S)-1-(phenylmethyl)-3-pyrrolidinyl]amino]ethyl]-3-(trifluoromethyl)-

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251203 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS226228-42-8
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

226228-42-8 / N-[2-[(1-benzylpyrrolidin-3-yl)amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

Standard CAS: 226228-42-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
226228-42-8
Multi CAS
No
Molecular Formula
C21H22F3N3O2
Molecular Weight
405.400000
Exact Mass
405.166411
SMILES
C1CN(CC1NC(=O)CNC(=O)C2=CC(=CC=C2)C(F)(F)F)CC3=CC=CC=C3
InChI
InChI=1S/C21H22F3N3O2/c22-21(23,24)17-8-4-7-16(11-17)20(29)25-12-19(28)26-18-9-10-27(14-18)13-15-5-2-1-3-6-15/h1-8,11,18H,9-10,12-14H2,(H,25,29)(H,26,28)/t18-/m0/s1
InChIKey
FAAVOKBSFIJHRY-SFHVURJKSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
102.04
TPSA
61.44

LogP / Solubility

WLOGP
2.83
MLOGP
2.51
XLogP3
3.2
Consensus LogP
2.85
Log S (ESOL)
-4.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.92
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.36
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.19

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

Customers Also Viewed

Get In Touch

Contact Us