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

C26H20ClFN6O2 — CID 53058558

IUPAC1-[4-[[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-(3-fluoro-4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2ccc(Cn3cnc(-c4nc(-c5ccc(Cl)cc5)no4)c3)cc2)cc1F
InChIInChI=1S/C26H20ClFN6O2/c1-16-2-9-21(12-22(16)28)31-26(35)30-20-10-3-17(4-11-20)13-34-14-23(29-15-34)25-32-24(33-36-25)18-5-7-19(27)8-6-18/h2-12,14-15H,13H2,1H3,(H2,30,31,35)
InChIKeyWZUZRQGLPLHSDY-UHFFFAOYSA-N
MW502.94 g/mol
LogP6.39
Rot. Bonds6

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

1-[4-[[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-(3-fluoro-4-methylphenyl)urea (PubChem CID 53058558) has the molecular formula C26H20ClFN6O2 and a molecular weight of 502.94 g/mol. Its IUPAC name is 1-[4-[[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-(3-fluoro-4-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-[[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-(3-fluoro-4-methylphenyl)urea
PubChem CID53058558
Molecular FormulaC26H20ClFN6O2
Molecular Weight502.94 g/mol
Exact Mass502.13
IUPAC Name1-[4-[[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-(3-fluoro-4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2ccc(Cn3cnc(-c4nc(-c5ccc(Cl)cc5)no4)c3)cc2)cc1F
InChIInChI=1S/C26H20ClFN6O2/c1-16-2-9-21(12-22(16)28)31-26(35)30-20-10-3-17(4-11-20)13-34-14-23(29-15-34)25-32-24(33-36-25)18-5-7-19(27)8-6-18/h2-12,14-15H,13H2,1H3,(H2,30,31,35)
InChIKeyWZUZRQGLPLHSDY-UHFFFAOYSA-N
XLogP6.39
TPSA97.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.94
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-(3-chlorophenyl)-3-[4-[[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]urea
CID 53058493
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
N-[4-[[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]benzamide
CID 50769142
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-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-(3-methoxyphenyl)urea
CID 53058424
1-[4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-(2-methylphenyl)urea
CID 53058540
1-[4-[[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 53058474
1-[4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-(3-methylsulfanylphenyl)urea
CID 53058566
N-[4-[[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-4-methylbenzenesulfonamide
CID 50769169
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]-4-methoxybenzenesulfonamide
CID 50769168

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-(3-fluoro-4-methylphenyl)urea?
The IUPAC name of 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) is 1-[4-[[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-(3-fluoro-4-methylphenyl)urea.
What is the SMILES notation for 1-[4-[[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-(3-fluoro-4-methylphenyl)urea?
The canonical SMILES for 1-[4-[[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-(3-fluoro-4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2ccc(Cn3cnc(-c4nc(-c5ccc(Cl)cc5)no4)c3)cc2)cc1F.
What is the InChIKey of 1-[4-[[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-(3-fluoro-4-methylphenyl)urea?
The InChIKey is WZUZRQGLPLHSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFN6O2/c1-16-2-9-21(12-22(16)28)31-26(35)30-20-10-3-17(4-11-20)13-34-14-23(29-15-34)25-32-24(33-36-25)18-5-7-19(27)8-6-18/h2-12,14-15H,13H2,1H3,(H2,30,31,35).
What are the key properties of 1-[4-[[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-(3-fluoro-4-methylphenyl)urea?
1-[4-[[4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-(3-fluoro-4-methylphenyl)urea has a molecular weight of 502.94 g/mol, XLogP of 6.39, 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-chlorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-(3-fluoro-4-methylphenyl)urea is sourced from PubChem (CID 53058558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).