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CAS 1192944-73-2 1-(4-(3-((4-Fluorobenzyl)oxy)-5-(3-fluorophenyl)-1H-1,2,4-triazol-1-yl)phenyl)-3-(3-methoxyphenyl)urea molecular structure lightbox
CAS RN: 1192944-73-2

1-(4-(3-((4-Fluorobenzyl)oxy)-5-(3-fluorophenyl)-1H-1,2,4-triazol-1-yl)phenyl)-3-(3-methoxyphenyl)urea

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  • Product code: LINF905107
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1192944-73-2 / 1-[4-[5-(3-fluorophenyl)-3-[(4-fluorophenyl)methoxy]-1,2,4-triazol-1-yl]phenyl]-3-(3-methoxyphenyl)urea

1-(4-{3-[(4-fluorobenzyl)oxy]-5-(3-fluorophenyl)-1h-1,2,4-triazol-1-yl}phenyl)-3-(3-methoxyphenyl)urea | 1-(4-(3-((4-Fluorobenzyl)oxy)-5-(3-fluorophenyl)-1H-1,2,4-triazol-1-yl)phenyl)-3-(3-methoxyphenyl)urea | Urea, N-[4-[5-(3-fluorophenyl)-3-[(4-fluorophenyl)methoxy]-1H-1,2,4-triazol-1-yl]phenyl]-N'-(3-methoxyphenyl)-

Standard CAS: 1192944-73-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1192944-73-2
Multi CAS
No
Molecular Formula
C29H23F2N5O3
Molecular Weight
527.500000
Exact Mass
527.176896
SMILES
COC1=CC=CC(=C1)NC(=O)NC2=CC=C(C=C2)N3C(=NC(=N3)OCC4=CC=C(C=C4)F)C5=CC(=CC=C5)F
InChI
InChI=1S/C29H23F2N5O3/c1-38-26-7-3-6-24(17-26)33-28(37)32-23-12-14-25(15-13-23)36-27(20-4-2-5-22(31)16-20)34-29(35-36)39-18-19-8-10-21(30)11-9-19/h2-17H,18H2,1H3,(H2,32,33,37)
InChIKey
ZIRIGRBVGZQBSS-UHFFFAOYSA-N
Synonyms
1-(4-{3-[(4-fluorobenzyl)oxy]-5-(3-fluorophenyl)-1h-1,2,4-triazol-1-yl}phenyl)-3-(3-methoxyphenyl)urea 1-(4-(3-((4-Fluorobenzyl)oxy)-5-(3-fluorophenyl)-1H-1,2,4-triazol-1-yl)phenyl)-3-(3-methoxyphenyl)urea Urea, N-[4-[5-(3-fluorophenyl)-3-[(4-fluorophenyl)methoxy]-1H-1,2,4-triazol-1-yl]phenyl]-N'-(3-methoxyphenyl)- 1-[4-[5-(3-fluorophenyl)-3-[(4-fluorophenyl)methoxy]-1,2,4-triazol-1-yl]phenyl]-3-(3-methoxyphenyl)urea 1-{4-[5-(3-fluorophenyl)-3-[(4-fluorophenyl)methoxy]-1H-1,2,4-triazol-1-yl]phenyl}-3-(3-methoxyphenyl)urea

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
29
Fraction Csp3
0.07
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
2
Molar refractivity
143.12
TPSA
90.3

LogP / Solubility

WLOGP
6.44
MLOGP
5.71
XLogP3
5.9
Consensus LogP
6.02
Log S (ESOL)
-7.19
Class (ESOL)
Insoluble
Log S (Ali)
-8.54
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.4
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.36

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5

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