[email protected]
CAS 168266-90-8 GR 205171 molecular structure lightbox
CAS RN: 168266-90-8

GR 205171

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250507 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS168266-90-8
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

168266-90-8 / (2S,3S)-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine

Standard CAS: 168266-90-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
168266-90-8
Multi CAS
No
Molecular Formula
C21H23F3N6O
Molecular Weight
432.400000
Exact Mass
432.188544
SMILES
COC1=C(C=C(C=C1)N2C(=NN=N2)C(F)(F)F)CN[C@H]3CCCN[C@H]3C4=CC=CC=C4
InChI
InChI=1S/C21H23F3N6O/c1-31-18-10-9-16(30-20(21(22,23)24)27-28-29-30)12-15(18)13-26-17-8-5-11-25-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,25-26H,5,8,11,13H2,1H3/t17-,19-/m0/s1
InChIKey
XILNRORTJVDYRH-HKUYNNGSSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
17
Fraction Csp3
0.38
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
2
Molar refractivity
107.76
TPSA
76.89

LogP / Solubility

WLOGP
3.27
MLOGP
2.91
XLogP3
3.1
Consensus LogP
3.09
Log S (ESOL)
-4.59
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.47
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.91
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)
-3.03

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

Customers Also Viewed

Get In Touch

Contact Us