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CAS 1082949-99-2 tert-butyl 4-(2-(4-fluoro-3-(trifluoromethyl)phenyl)-2-oxoethylcarbamoyl)piperidine-1-carboxylate molecular structure lightbox
CAS RN: 1082949-99-2

tert-butyl 4-(2-(4-fluoro-3-(trifluoromethyl)phenyl)-2-oxoethylcarbamoyl)piperidine-1-carboxylate

  • Product code: SSC-009622
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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: 0.25g
  • 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 1082949-99-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

1082949-99-2 / tert-butyl 4-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl]carbamoyl]piperidine-1-carboxylate

1-Boc-4-(2-(4-Fluoro-3-(trifluoromethyl)phenyl)-2-oxoethylcarbamoyl)piperidine | tert-butyl 4-(2-(4-fluoro-3-(trifluoromethyl)phenyl)-2-oxoethylcarbamoyl)piperidine-1-carboxylate | MFCD15071415

Standard CAS: 1082949-99-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1082949-99-2
Multi CAS
No
Molecular Formula
C20H24F4N2O4
Molecular Weight
432.400000
Exact Mass
432.167220
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)C(=O)NCC(=O)C2=CC(=C(C=C2)F)C(F)(F)F
InChI
InChI=1S/C20H24F4N2O4/c1-19(2,3)30-18(29)26-8-6-12(7-9-26)17(28)25-11-16(27)13-4-5-15(21)14(10-13)20(22,23)24/h4-5,10,12H,6-9,11H2,1-3H3,(H,25,28)
InChIKey
QJMZCTXXDQBKAB-UHFFFAOYSA-N
Synonyms
1-Boc-4-(2-(4-Fluoro-3-(trifluoromethyl)phenyl)-2-oxoethylcarbamoyl)piperidine tert-butyl 4-(2-(4-fluoro-3-(trifluoromethyl)phenyl)-2-oxoethylcarbamoyl)piperidine-1-carboxylate MFCD15071415 1-Boc-4-(2-(4-Fluoro-3-(trifluoromethyl)-phenyl)-2-oxoethylcarbamoyl)piperidine tert-butyl 4-((2-(4-fluoro-3-(trifluoromethyl)phenyl)-2-oxoethyl)carbamoyl)piperidine-1-carboxylate

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
6
Fraction Csp3
0.55
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
99.27
TPSA
75.71

LogP / Solubility

WLOGP
3.79
MLOGP
3.36
XLogP3
3.3
Consensus LogP
3.48
Log S (ESOL)
-4.79
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.1
Class (SILICOS-IT)
Insoluble

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)
-2.67

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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