CAS RN: 1414778-16-7
TERT-BUTYL 4-(3-(TRIFLUOROMETHYL)BENZOYL)PIPERIDINE-1-CARBOXYLATE
- Product code: SSC-051759
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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
1414778-16-7 / tert-butyl 4-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate
Basic Information
CAS
1414778-16-7
Multi CAS
No
Molecular Formula
C18H22F3NO3
Molecular Weight
357.400000
Exact Mass
357.155178
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)C(=O)C2=CC(=CC=C2)C(F)(F)F
InChI
InChI=1S/C18H22F3NO3/c1-17(2,3)25-16(24)22-9-7-12(8-10-22)15(23)13-5-4-6-14(11-13)18(19,20)21/h4-6,11-12H,7-10H2,1-3H3
InChIKey
MYHHLACTZWVDMT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
86.31
TPSA
46.61
LogP / Solubility
WLOGP
4.54
MLOGP
4.01
XLogP3
3.8
Consensus LogP
4.12
Log S (ESOL)
-4.96
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.76
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.99
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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