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CAS 1375470-88-4 (3S,5S,6R)-3-amino-6-methyl-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-2-one hydrochloride molecular structure lightbox
CAS RN: 1375470-88-4

(3S,5S,6R)-3-amino-6-methyl-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-2-one hydrochloride

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Batchno.20250319 5g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1375470-88-4
  • Purity/Analytical Methods: >99.0%
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1375470-88-4 / (3S,5S,6R)-3-amino-6-methyl-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-2-one;hydrochloride

Standard CAS: 1375470-88-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1375470-88-4
Multi CAS
No
Molecular Formula
C14H18ClF3N2O
Molecular Weight
322.750000
Exact Mass
322.105975
SMILES
C[C@@H]1[C@@H](C[C@@H](C(=O)N1CC(F)(F)F)N)C2=CC=CC=C2.Cl
InChI
InChI=1S/C14H17F3N2O.ClH/c1-9-11(10-5-3-2-4-6-10)7-12(18)13(20)19(9)8-14(15,16)17;/h2-6,9,11-12H,7-8,18H2,1H3;1H/t9-,11-,12+;/m1./s1
InChIKey
IXWPEFGFFDTWQC-GWFKABJVSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
76.25
TPSA
46.33

LogP / Solubility

WLOGP
2.7
MLOGP
2.39
XLogP3
2.7
Consensus LogP
2.6
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.24
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)
-2.77

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4

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