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CAS 1211866-85-1 TC-N 1752 molecular structure lightbox
CAS RN: 1211866-85-1

TC-N 1752

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  • Product code: starshine_CAS1211866-85-1
  • Purity/Analytical Methods: >99.0%
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1211866-85-1 / N-[2-methyl-3-[[4-[4-[[4-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide

N-(2-methyl-3-(4-(4-(4-(trifluoromethoxy)benzyloxy)piperidin-1-yl)-1,3,5-triazin-2-ylamino)phenyl)acetamide | MTPTP-acetamide | RefChem:926707

Standard CAS: 1211866-85-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1211866-85-1
Multi CAS
No
Molecular Formula
C25H27F3N6O3
Molecular Weight
516.500000
Exact Mass
516.209673
SMILES
CC1=C(C=CC=C1NC(=O)C)NC2=NC(=NC=N2)N3CCC(CC3)OCC4=CC=C(C=C4)OC(F)(F)F
InChI
InChI=1S/C25H27F3N6O3/c1-16-21(31-17(2)35)4-3-5-22(16)32-23-29-15-30-24(33-23)34-12-10-19(11-13-34)36-14-18-6-8-20(9-7-18)37-25(26,27)28/h3-9,15,19H,10-14H2,1-2H3,(H,31,35)(H,29,30,32,33)
InChIKey
QLKAFHZJICDACE-UHFFFAOYSA-N
Synonyms
N-(2-methyl-3-(4-(4-(4-(trifluoromethoxy)benzyloxy)piperidin-1-yl)-1,3,5-triazin-2-ylamino)phenyl)acetamide MTPTP-acetamide RefChem:926707 TC-N 1752 Nav1.7 blocker 52

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
18
Fraction Csp3
0.36
Rotatable bonds
8
H-bond acceptors
8
H-bond donors
2
Molar refractivity
131.74
TPSA
101.5

LogP / Solubility

WLOGP
4.97
MLOGP
4.41
XLogP3
4.9
Consensus LogP
4.76
Log S (ESOL)
-6
Class (ESOL)
Insoluble
Log S (Ali)
-7.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.1
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

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