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CAS 1001345-79-4 Benzamide, 2-fluoro-5-methoxy-N-(1-methyl-4-piperidinyl)-4-nitro- molecular structure lightbox
CAS RN: 1001345-79-4

Benzamide, 2-fluoro-5-methoxy-N-(1-methyl-4-piperidinyl)-4-nitro-

  • Product code: SSC-000511
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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 1001345-79-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1001345-79-4 / 2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)-4-nitrobenzamide

2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)-4-nitrobenzamide | SCHEMBL1675598 | UYLFZBGDPNFVEY-UHFFFAOYSA-N

Standard CAS: 1001345-79-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1001345-79-4
Multi CAS
No
Molecular Formula
C14H18FN3O4
Molecular Weight
311.310000
Exact Mass
311.128134
SMILES
CN1CCC(CC1)NC(=O)C2=CC(=C(C=C2F)[N+](=O)[O-])OC
InChI
InChI=1S/C14H18FN3O4/c1-17-5-3-9(4-6-17)16-14(19)10-7-13(22-2)12(18(20)21)8-11(10)15/h7-9H,3-6H2,1-2H3,(H,16,19)
InChIKey
UYLFZBGDPNFVEY-UHFFFAOYSA-N
Synonyms
2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)-4-nitrobenzamide SCHEMBL1675598 UYLFZBGDPNFVEY-UHFFFAOYSA-N 2-Fluoro-5-methoxy-N-(1-methyl-4-piperidyl)-4-nitrobenzamide MFCD26396075

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
77.59
TPSA
84.71

LogP / Solubility

WLOGP
1.57
MLOGP
1.39
XLogP3
1.7
Consensus LogP
1.55
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.46
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.51

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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