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CAS 1956356-16-3 1-(2,4-BIS(TRIFLUOROMETHYL)BENZYL)-1H-INDOLE-4-CARBONITRILE molecular structure lightbox
CAS RN: 1956356-16-3

1-(2,4-BIS(TRIFLUOROMETHYL)BENZYL)-1H-INDOLE-4-CARBONITRILE

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Batchno.20250211 250mg Out of stock 5-7 business days Inquiry
  • Product code: LINB926572
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1956356-16-3 / 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indole-4-carbonitrile

Standard CAS: 1956356-16-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1956356-16-3
Multi CAS
No
Molecular Formula
C18H10F6N2
Molecular Weight
368.300000
Exact Mass
368.074817
SMILES
C1=CC(=C2C=CN(C2=C1)CC3=C(C=C(C=C3)C(F)(F)F)C(F)(F)F)C#N
InChI
InChI=1S/C18H10F6N2/c19-17(20,21)13-5-4-12(15(8-13)18(22,23)24)10-26-7-6-14-11(9-25)2-1-3-16(14)26/h1-8H,10H2
InChIKey
GIUZZNVMAFLKMJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
15
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
82.2
TPSA
28.72

LogP / Solubility

WLOGP
5.6
MLOGP
4.95
XLogP3
5.1
Consensus LogP
5.22
Log S (ESOL)
-5.95
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.62
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.94
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)
-0.99

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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