[email protected]
CAS 1888443-73-9 “3-[(1R,2R)-2-Aminocyclohexylamino]-4-[3,5-bis(trifluoromethyl)phenylamino]cyclobut-3-ene-1,2-dione” molecular structure lightbox
CAS RN: 1888443-73-9

“3-[(1R,2R)-2-Aminocyclohexylamino]-4-[3,5-bis(trifluoromethyl)phenylamino]cyclobut-3-ene-1,2-dione”

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250925 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1888443-73-9
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1888443-73-9 / 3-[[(1R,2R)-2-aminocyclohexyl]amino]-4-[3,5-bis(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione

Standard CAS: 1888443-73-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1888443-73-9
Multi CAS
No
Molecular Formula
C18H17F6N3O2
Molecular Weight
421.300000
Exact Mass
421.122496
SMILES
C1CC[C@H]([C@@H](C1)N)NC2=C(C(=O)C2=O)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C18H17F6N3O2/c19-17(20,21)8-5-9(18(22,23)24)7-10(6-8)26-13-14(16(29)15(13)28)27-12-4-2-1-3-11(12)25/h5-7,11-12,26-27H,1-4,25H2/t11-,12-/m1/s1
InChIKey
OQAYSRSURUQNNG-VXGBXAGGSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
10
Fraction Csp3
0.44
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
3
Molar refractivity
94.94
TPSA
84.22

LogP / Solubility

WLOGP
3.75
MLOGP
3.32
XLogP3
3.7
Consensus LogP
3.59
Log S (ESOL)
-4.8
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.72
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
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.63

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

Customers Also Viewed

Get In Touch

Contact Us