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CAS 215654-84-5 ETHYL 1-[4-(TRIFLUOROMETHYL)PYRIMIDIN-2-YL]PIPERIDINE-4-CARBOXYLATE molecular structure lightbox
CAS RN: 215654-84-5

ETHYL 1-[4-(TRIFLUOROMETHYL)PYRIMIDIN-2-YL]PIPERIDINE-4-CARBOXYLATE

  • Product code: SSC-103364
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 215654-84-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

215654-84-5 / ethyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylate

Standard CAS: 215654-84-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
215654-84-5
Multi CAS
No
Molecular Formula
C13H16F3N3O2
Molecular Weight
303.280000
Exact Mass
303.119461
SMILES
CCOC(=O)C1CCN(CC1)C2=NC=CC(=N2)C(F)(F)F
InChI
InChI=1S/C13H16F3N3O2/c1-2-21-11(20)9-4-7-19(8-5-9)12-17-6-3-10(18-12)13(14,15)16/h3,6,9H,2,4-5,7-8H2,1H3
InChIKey
HWGLRBSZHOOUNW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
68.6
TPSA
55.32

LogP / Solubility

WLOGP
2.27
MLOGP
2.01
XLogP3
2.3
Consensus LogP
2.19
Log S (ESOL)
-3.17
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.88
Class (SILICOS-IT)
Poorly 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)
-2.95

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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