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

C19H18ClFN4O2 — CID 53055165

IUPAC3-(3-chloro-4-fluorophenyl)-1-methyl-1-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]urea
SMILESCc1ccc(-c2nc(CCN(C)C(=O)Nc3ccc(F)c(Cl)c3)no2)cc1
InChIInChI=1S/C19H18ClFN4O2/c1-12-3-5-13(6-4-12)18-23-17(24-27-18)9-10-25(2)19(26)22-14-7-8-16(21)15(20)11-14/h3-8,11H,9-10H2,1-2H3,(H,22,26)
InChIKeyZFTUKSLWAMUGNM-UHFFFAOYSA-N
MW388.83 g/mol
LogP4.54
Rot. Bonds5

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

3-(3-chloro-4-fluorophenyl)-1-methyl-1-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]urea (PubChem CID 53055165) has the molecular formula C19H18ClFN4O2 and a molecular weight of 388.83 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-methyl-1-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]urea.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-methyl-1-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]urea
PubChem CID53055165
Molecular FormulaC19H18ClFN4O2
Molecular Weight388.83 g/mol
Exact Mass388.11
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-methyl-1-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]urea
SMILESCc1ccc(-c2nc(CCN(C)C(=O)Nc3ccc(F)c(Cl)c3)no2)cc1
InChIInChI=1S/C19H18ClFN4O2/c1-12-3-5-13(6-4-12)18-23-17(24-27-18)9-10-25(2)19(26)22-14-7-8-16(21)15(20)11-14/h3-8,11H,9-10H2,1-2H3,(H,22,26)
InChIKeyZFTUKSLWAMUGNM-UHFFFAOYSA-N
XLogP4.54
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.83
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-1-methyl-3-phenylurea
CID 53055270
1-[2-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(2,4-difluorophenyl)-1-methylurea
CID 53055305
3-(2,4-dimethylphenyl)-1-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-1-methylurea
CID 53055339
4-[3-[2-[(4-chlorophenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazol-5-yl]-N-propylbenzamide
CID 50826958
1-[2-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(2,3-dimethylphenyl)-1-methylurea
CID 53055273
3-(5-chloro-2-methoxyphenyl)-1-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-1-methylurea
CID 53055325
3-(4-chlorophenyl)-1-methyl-1-[2-[5-[4-(morpholine-4-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 50826749
4-[3-[2-[methyl-[(3-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]-N-propylbenzamide
CID 50826859
2-chloro-N-methyl-N-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]benzamide
CID 53055628
1-methyl-1-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(2-methylpropyl)urea
CID 53055195
3-(2-chloro-4-methylphenyl)-1-methyl-1-[2-[5-[4-(pyrrolidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 50828529
N-[(4-methoxyphenyl)methyl]-4-[3-[2-[methyl-[(3-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]benzamide
CID 50826821

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-methyl-1-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]urea?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-methyl-1-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]urea (CID 53055165) is 3-(3-chloro-4-fluorophenyl)-1-methyl-1-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]urea.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-methyl-1-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]urea?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-methyl-1-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]urea is Cc1ccc(-c2nc(CCN(C)C(=O)Nc3ccc(F)c(Cl)c3)no2)cc1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-methyl-1-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]urea?
The InChIKey is ZFTUKSLWAMUGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN4O2/c1-12-3-5-13(6-4-12)18-23-17(24-27-18)9-10-25(2)19(26)22-14-7-8-16(21)15(20)11-14/h3-8,11H,9-10H2,1-2H3,(H,22,26).
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-methyl-1-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]urea?
3-(3-chloro-4-fluorophenyl)-1-methyl-1-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]urea has a molecular weight of 388.83 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-1-methyl-1-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]urea is sourced from PubChem (CID 53055165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).