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CAS 2227198-92-5 (2S)-N-(4-chlorophenyl)-2-[cis-4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide molecular structure lightbox
CAS RN: 2227198-92-5

(2S)-N-(4-chlorophenyl)-2-[cis-4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260625 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS2227198-92-5
  • Purity/Analytical Methods: >99.0%
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2227198-92-5 / (2S)-N-(4-chlorophenyl)-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide

Standard CAS: 2227198-92-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2227198-92-5
Multi CAS
No
Molecular Formula
C24H24ClFN2O
Molecular Weight
410.900000
Exact Mass
410.156119
SMILES
C[C@@H](C1CCC(CC1)C2=C3C=C(C=CC3=NC=C2)F)C(=O)NC4=CC=C(C=C4)Cl
InChI
InChI=1S/C24H24ClFN2O/c1-15(24(29)28-20-9-6-18(25)7-10-20)16-2-4-17(5-3-16)21-12-13-27-23-11-8-19(26)14-22(21)23/h6-17H,2-5H2,1H3,(H,28,29)/t15-,16?,17?/m0/s1
InChIKey
KRTIYQIPSAGSBP-GTPINHCMSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
16
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
115.65
TPSA
41.99

LogP / Solubility

WLOGP
6.58
MLOGP
5.81
XLogP3
6.5
Consensus LogP
6.3
Log S (ESOL)
-6.67
Class (ESOL)
Insoluble
Log S (Ali)
-7.68
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.27
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)
-0.56

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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