[email protected]
CAS 1034975-62-6 4-(4-methylpiperazin-1-yl)-2-[(tetrahydropyran-4-yl)(2,2,2-trifluoroacetyl)amino]benzoic acid trifluoroacetate molecular structure lightbox
CAS RN: 1034975-62-6

4-(4-methylpiperazin-1-yl)-2-[(tetrahydropyran-4-yl)(2,2,2-trifluoroacetyl)amino]benzoic acid trifluoroacetate

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250622 1g / 5g / 25g Out of stock 5-7 business days Inquiry
  • Product code: SSC-005057
GET A QUOTE
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: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

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 1034975-62-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

1034975-62-6 / 4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2,2,2-trifluoroacetic acid

4-(4-Methylpiperazin-1-yl)-2-(2,2,2-trifluoro-N-(tetrahydro-2H-pyran-4-yl)acetamido)benzoic acid 2,2,2-trifluoroacetate | 4-(4-Methyl-1-piperazinyl)-2-[(4-tetrahydropyranyl)(2,2,2-trifluoroacetyl)amino]benzoic Acid Trifluoroacetate | MFCD28137881

Standard CAS: 1034975-62-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1034975-62-6
Multi CAS
No
Molecular Formula
C21H25F6N3O6
Molecular Weight
529.400000
Exact Mass
529.164755
SMILES
CN1CCN(CC1)C2=CC(=C(C=C2)C(=O)O)N(C3CCOCC3)C(=O)C(F)(F)F.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C19H24F3N3O4.C2HF3O2/c1-23-6-8-24(9-7-23)14-2-3-15(17(26)27)16(12-14)25(18(28)19(20,21)22)13-4-10-29-11-5-13;3-2(4,5)1(6)7/h2-3,12-13H,4-11H2,1H3,(H,26,27);(H,6,7)
InChIKey
JKABYDPZTNAPTE-UHFFFAOYSA-N
Synonyms
4-(4-Methylpiperazin-1-yl)-2-(2,2,2-trifluoro-N-(tetrahydro-2H-pyran-4-yl)acetamido)benzoic acid 2,2,2-trifluoroacetate 4-(4-Methyl-1-piperazinyl)-2-[(4-tetrahydropyranyl)(2,2,2-trifluoroacetyl)amino]benzoic Acid Trifluoroacetate MFCD28137881 4-(4-Methyl-1-piperazinyl)-2-[(4-tetrahydropyranyl)(2,2,2-trifluoroacetyl)amino]benzoicAcidTrifluoroacetate 4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzoic acid;2,2,2-trifluoroacetic acid

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
114.18
TPSA
110.62

LogP / Solubility

WLOGP
2.84
MLOGP
2.54
XLogP3
2.84
Consensus LogP
2.74
Log S (ESOL)
-4.77
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.95
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.94
Class (SILICOS-IT)
Slightly 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
Yes
Log Kp (skin permeation)
-3.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

Customers Also Viewed

Get In Touch

Contact Us