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

C26H21FN6O2 — CID 53058540

IUPAC1-[4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)Nc1ccc(Cn2cnc(-c3nc(-c4cccc(F)c4)no3)c2)cc1
InChIInChI=1S/C26H21FN6O2/c1-17-5-2-3-8-22(17)30-26(34)29-21-11-9-18(10-12-21)14-33-15-23(28-16-33)25-31-24(32-35-25)19-6-4-7-20(27)13-19/h2-13,15-16H,14H2,1H3,(H2,29,30,34)
InChIKeyRAKZAOQHRIRYCD-UHFFFAOYSA-N
MW468.49 g/mol
LogP5.74
Rot. Bonds6

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

1-[4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-(2-methylphenyl)urea (PubChem CID 53058540) has the molecular formula C26H21FN6O2 and a molecular weight of 468.49 g/mol. Its IUPAC name is 1-[4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-(2-methylphenyl)urea
PubChem CID53058540
Molecular FormulaC26H21FN6O2
Molecular Weight468.49 g/mol
Exact Mass468.17
IUPAC Name1-[4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)Nc1ccc(Cn2cnc(-c3nc(-c4cccc(F)c4)no3)c2)cc1
InChIInChI=1S/C26H21FN6O2/c1-17-5-2-3-8-22(17)30-26(34)29-21-11-9-18(10-12-21)14-33-15-23(28-16-33)25-31-24(32-35-25)19-6-4-7-20(27)13-19/h2-13,15-16H,14H2,1H3,(H2,29,30,34)
InChIKeyRAKZAOQHRIRYCD-UHFFFAOYSA-N
XLogP5.74
TPSA97.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.49
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
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-(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
N-[4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-4-methylbenzenesulfonamide
CID 46295685
1-[4-[[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-(3-methoxyphenyl)urea
CID 53058424
4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]aniline
CID 46507006
N-[4-[[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-2-phenylacetamide
CID 46295561
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-ethoxyphenyl)-3-[4-[[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]urea
CID 46506944

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-(2-methylphenyl)urea?
The IUPAC name of 1-[4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-(2-methylphenyl)urea (CID 53058540) is 1-[4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-[4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-(2-methylphenyl)urea is Cc1ccccc1NC(=O)Nc1ccc(Cn2cnc(-c3nc(-c4cccc(F)c4)no3)c2)cc1.
What is the InChIKey of 1-[4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-(2-methylphenyl)urea?
The InChIKey is RAKZAOQHRIRYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN6O2/c1-17-5-2-3-8-22(17)30-26(34)29-21-11-9-18(10-12-21)14-33-15-23(28-16-33)25-31-24(32-35-25)19-6-4-7-20(27)13-19/h2-13,15-16H,14H2,1H3,(H2,29,30,34).
What are the key properties of 1-[4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-(2-methylphenyl)urea?
1-[4-[[4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-(2-methylphenyl)urea has a molecular weight of 468.49 g/mol, XLogP of 5.74, 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-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]imidazol-1-yl]methyl]phenyl]-3-(2-methylphenyl)urea is sourced from PubChem (CID 53058540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).