1-[4-[[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea

C27H21F3N6O2 — CID 53058474

IUPAC1-[4-[[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(-c2noc(-c3cn(Cc4ccc(NC(=O)Nc5ccccc5C(F)(F)F)cc4)cn3)n2)cc1
InChIInChI=1S/C27H21F3N6O2/c1-17-6-10-19(11-7-17)24-34-25(38-35-24)23-15-36(16-31-23)14-18-8-12-20(13-9-18)32-26(37)33-22-5-3-2-4-21(22)27(28,29)30/h2-13,15-16H,14H2,1H3,(H2,32,33,37)
InChIKeyLXWJPDHTYLLRIR-UHFFFAOYSA-N
MW518.50 g/mol
LogP6.62
Rot. Bonds6

About 1-[4-[[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[4-[[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 53058474) has the molecular formula C27H21F3N6O2 and a molecular weight of 518.50 g/mol. Its IUPAC name is 1-[4-[[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID53058474
Molecular FormulaC27H21F3N6O2
Molecular Weight518.50 g/mol
Exact Mass518.17
IUPAC Name1-[4-[[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(-c2noc(-c3cn(Cc4ccc(NC(=O)Nc5ccccc5C(F)(F)F)cc4)cn3)n2)cc1
InChIInChI=1S/C27H21F3N6O2/c1-17-6-10-19(11-7-17)24-34-25(38-35-24)23-15-36(16-31-23)14-18-8-12-20(13-9-18)32-26(37)33-22-5-3-2-4-21(22)27(28,29)30/h2-13,15-16H,14H2,1H3,(H2,32,33,37)
InChIKeyLXWJPDHTYLLRIR-UHFFFAOYSA-N
XLogP6.62
TPSA97.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.50
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-[[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-ethoxyphenyl)-3-[4-[[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]urea
CID 46506944
1-[4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-(2-methylphenyl)urea
CID 53058540
1-(5-chloro-2-methylphenyl)-3-[4-[[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]urea
CID 53058506
1-[4-[[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-(3-fluoro-4-methylphenyl)urea
CID 53058558
1-(3-chlorophenyl)-3-[4-[[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]urea
CID 53058493
1-[4-[[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-(3-methoxyphenyl)urea
CID 53058424
N-[4-[[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-2-phenylacetamide
CID 46295561
N-[4-[[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]benzamide
CID 50769142
4-[[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]aniline
CID 46507035
1-(3-chloro-4-fluorophenyl)-3-[4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]urea
CID 53058501
1-[4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-(3-methylsulfanylphenyl)urea
CID 53058566
1-(2,4-dimethoxyphenyl)-3-[4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]urea
CID 53058467

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 53058474) is 1-[4-[[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea is Cc1ccc(-c2noc(-c3cn(Cc4ccc(NC(=O)Nc5ccccc5C(F)(F)F)cc4)cn3)n2)cc1.
What is the InChIKey of 1-[4-[[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is LXWJPDHTYLLRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N6O2/c1-17-6-10-19(11-7-17)24-34-25(38-35-24)23-15-36(16-31-23)14-18-8-12-20(13-9-18)32-26(37)33-22-5-3-2-4-21(22)27(28,29)30/h2-13,15-16H,14H2,1H3,(H2,32,33,37).
What are the key properties of 1-[4-[[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[4-[[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 518.50 g/mol, XLogP of 6.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 53058474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).