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CAS 1411983-41-9 3-[[3,5-bis(trifluoroMethyl)phenyl]aMino]-4-[[(1S,2S)-2-(dipentylaMino)cyclohexyl]aMino]-3-Cyclobutene-1,2-dione molecular structure lightbox
CAS RN: 1411983-41-9

3-[[3,5-bis(trifluoroMethyl)phenyl]aMino]-4-[[(1S,2S)-2-(dipentylaMino)cyclohexyl]aMino]-3-Cyclobutene-1,2-dione

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250608 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1411983-41-9
  • Purity/Analytical Methods: >99.0%
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1411983-41-9 / 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(1S,2S)-2-(dipentylamino)cyclohexyl]amino]cyclobut-3-ene-1,2-dione

Standard CAS: 1411983-41-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1411983-41-9
Multi CAS
No
Molecular Formula
C28H37F6N3O2
Molecular Weight
561.600000
Exact Mass
561.278996
SMILES
CCCCCN(CCCCC)[C@H]1CCCC[C@@H]1NC2=C(C(=O)C2=O)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C28H37F6N3O2/c1-3-5-9-13-37(14-10-6-4-2)22-12-8-7-11-21(22)36-24-23(25(38)26(24)39)35-20-16-18(27(29,30)31)15-19(17-20)28(32,33)34/h15-17,21-22,35-36H,3-14H2,1-2H3/t21-,22-/m0/s1
InChIKey
QVSVNCRJIBUKAC-VXKWHMMOSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
10
Fraction Csp3
0.64
Rotatable bonds
13
H-bond acceptors
5
H-bond donors
2
Molar refractivity
141.37
TPSA
61.44

LogP / Solubility

WLOGP
7.47
MLOGP
6.62
XLogP3
8.2
Consensus LogP
7.43
Log S (ESOL)
-7.36
Class (ESOL)
Insoluble
Log S (Ali)
-9.56
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.07
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.84

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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