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

C18H15F3N4O3 — CID 2810026

IUPAC1-(2-methoxyphenyl)-3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]urea
SMILESCOc1ccccc1NC(=O)NCc1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C18H15F3N4O3/c1-27-14-5-3-2-4-13(14)23-17(26)22-10-15-24-16(25-28-15)11-6-8-12(9-7-11)18(19,20)21/h2-9H,10H2,1H3,(H2,22,23,26)
InChIKeySVHNYYJKWPTKES-UHFFFAOYSA-N
MW392.34 g/mol
LogP4.09
Rot. Bonds5

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

1-(2-methoxyphenyl)-3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]urea (PubChem CID 2810026) has the molecular formula C18H15F3N4O3 and a molecular weight of 392.34 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]urea
PubChem CID2810026
Molecular FormulaC18H15F3N4O3
Molecular Weight392.34 g/mol
Exact Mass392.11
IUPAC Name1-(2-methoxyphenyl)-3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]urea
SMILESCOc1ccccc1NC(=O)NCc1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C18H15F3N4O3/c1-27-14-5-3-2-4-13(14)23-17(26)22-10-15-24-16(25-28-15)11-6-8-12(9-7-11)18(19,20)21/h2-9H,10H2,1H3,(H2,22,23,26)
InChIKeySVHNYYJKWPTKES-UHFFFAOYSA-N
XLogP4.09
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.34
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]urea?
The IUPAC name of 1-(2-methoxyphenyl)-3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]urea (CID 2810026) is 1-(2-methoxyphenyl)-3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]urea.
What is the SMILES notation for 1-(2-methoxyphenyl)-3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]urea?
The canonical SMILES for 1-(2-methoxyphenyl)-3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]urea is COc1ccccc1NC(=O)NCc1nc(-c2ccc(C(F)(F)F)cc2)no1.
What is the InChIKey of 1-(2-methoxyphenyl)-3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]urea?
The InChIKey is SVHNYYJKWPTKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O3/c1-27-14-5-3-2-4-13(14)23-17(26)22-10-15-24-16(25-28-15)11-6-8-12(9-7-11)18(19,20)21/h2-9H,10H2,1H3,(H2,22,23,26).
What are the key properties of 1-(2-methoxyphenyl)-3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]urea?
1-(2-methoxyphenyl)-3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]urea has a molecular weight of 392.34 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-3-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]urea is sourced from PubChem (CID 2810026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).