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CAS 1363382-26-6 Benzyl [2-(3,5-Bis(trifluoroMethyl)phenyl)-1-Methyl-2-oxo-ethyl]carbaMate molecular structure lightbox
CAS RN: 1363382-26-6

Benzyl [2-(3,5-Bis(trifluoroMethyl)phenyl)-1-Methyl-2-oxo-ethyl]carbaMate

  • Product code: SSC-045369
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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: 5g
  • 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 1363382-26-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

1363382-26-6 / benzyl N-[1-[3,5-bis(trifluoromethyl)phenyl]-1-oxopropan-2-yl]carbamate

Standard CAS: 1363382-26-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1363382-26-6
Multi CAS
No
Molecular Formula
C19H15F6NO3
Molecular Weight
419.300000
Exact Mass
419.095612
SMILES
CC(C(=O)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C19H15F6NO3/c1-11(26-17(28)29-10-12-5-3-2-4-6-12)16(27)13-7-14(18(20,21)22)9-15(8-13)19(23,24)25/h2-9,11H,10H2,1H3,(H,26,28)
InChIKey
ICVQXOOPOAIZIA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.26
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
90
TPSA
55.4

LogP / Solubility

WLOGP
5.22
MLOGP
4.62
XLogP3
5
Consensus LogP
4.95
Log S (ESOL)
-5.71
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.77
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.32
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.57

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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