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CAS 1211565-11-5 3-[[3,5-bis(trifluoroMethyl)phenyl]aMino]-4-[[(1R,2R)-2-(1-piperidinyl)cyclohexyl]aMino]-3-Cyclobutene-1,2-dione molecular structure lightbox
CAS RN: 1211565-11-5

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

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Batchno.20260224 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1211565-11-5
  • Purity/Analytical Methods: >99.0%
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1211565-11-5 / 3-[3,5-bis(trifluoromethyl)anilino]-4-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]amino]cyclobut-3-ene-1,2-dione

3-[[3,5-bis(trifluoroMethyl)phenyl]aMino]-4-[[(1R,2R)-2-(1-piperidinyl)cyclohexyl]aMino]-3-Cyclobutene-1,2-dione | 3-((3,5-Bis(trifluoromethyl)phenyl)amino)-4-(((1R,2R)-2-(1-piperidinyl)cyclohexyl)amino)-3-cyclobutene-1,2-dione | RefChem:272919

Standard CAS: 1211565-11-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1211565-11-5
Multi CAS
Yes
Molecular Formula
C23H25F6N3O2
Molecular Weight
489.500000
Exact Mass
489.185096
SMILES
C1CCN(CC1)[C@@H]2CCCC[C@H]2NC3=C(C(=O)C3=O)NC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C23H25F6N3O2/c24-22(25,26)13-10-14(23(27,28)29)12-15(11-13)30-18-19(21(34)20(18)33)31-16-6-2-3-7-17(16)32-8-4-1-5-9-32/h10-12,16-17,30-31H,1-9H2/t16-,17-/m1/s1
InChIKey
XUZPZFXQOUOXFH-IAGOWNOFSA-N
Synonyms
3-[[3,5-bis(trifluoroMethyl)phenyl]aMino]-4-[[(1R,2R)-2-(1-piperidinyl)cyclohexyl]aMino]-3-Cyclobutene-1,2-dione 3-((3,5-Bis(trifluoromethyl)phenyl)amino)-4-(((1R,2R)-2-(1-piperidinyl)cyclohexyl)amino)-3-cyclobutene-1,2-dione RefChem:272919 3-((3,5-Bis(trifluoromethyl)phenyl)amino)-4-(((1R,2R)-2-(piperidin-1-yl)cyclohexyl)amino)cyclobut-3-ene-1,2-dione MFCD30541707

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
10
Fraction Csp3
0.57
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
116.17
TPSA
61.44

LogP / Solubility

WLOGP
5.27
MLOGP
4.67
XLogP3
5.5
Consensus LogP
5.15
Log S (ESOL)
-6.08
Class (ESOL)
Insoluble
Log S (Ali)
-7.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.82
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)
-1.96

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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