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CAS 172649-40-0 3-[(4S)-5-OXO-2-(TRIFLUOROMETHYL)-1,4,5,6,7,8-HEXAHYDROQUINOLIN-4-YL]BENZONITRILE molecular structure lightbox
CAS RN: 172649-40-0

3-[(4S)-5-OXO-2-(TRIFLUOROMETHYL)-1,4,5,6,7,8-HEXAHYDROQUINOLIN-4-YL]BENZONITRILE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250617 1mg / 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS172649-40-0
  • Purity/Analytical Methods: >99.0%
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172649-40-0 / 3-[(4S)-5-oxo-2-(trifluoromethyl)-4,6,7,8-tetrahydro-1H-quinolin-4-yl]benzonitrile

Standard CAS: 172649-40-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
172649-40-0
Multi CAS
No
Molecular Formula
C17H13F3N2O
Molecular Weight
318.290000
Exact Mass
318.097998
SMILES
C1CC2=C([C@@H](C=C(N2)C(F)(F)F)C3=CC=CC(=C3)C#N)C(=O)C1
InChI
InChI=1S/C17H13F3N2O/c18-17(19,20)15-8-12(11-4-1-3-10(7-11)9-21)16-13(22-15)5-2-6-14(16)23/h1,3-4,7-8,12,22H,2,5-6H2/t12-/m0/s1
InChIKey
RUVMMEREJMHLOS-LBPRGKRZSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
77.06
TPSA
52.89

LogP / Solubility

WLOGP
3.7
MLOGP
3.27
XLogP3
3.1
Consensus LogP
3.36
Log S (ESOL)
-4.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.92
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.04

Drug-likeness / Medicinal Chemistry

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

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