3-(5-tert-butyl-1,2-oxazol-3-yl)-1,1-dimethylurea;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea

C20H28F3N5O3 — CID 67115009

IUPAC3-(5-tert-butyl-1,2-oxazol-3-yl)-1,1-dimethylurea;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea
SMILESCN(C)C(=O)Nc1cc(C(C)(C)C)on1.CN(C)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H11F3N2O.C10H17N3O2/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13;1-10(2,3)7-6-8(12-15-7)11-9(14)13(4)5/h3-6H,1-2H3,(H,14,16);6H,1-5H3,(H,11,12,14)
InChIKeyNPJZFUORGHWYJH-UHFFFAOYSA-N
MW443.47 g/mol
LogP4.86
Rot. Bonds2

About 3-(5-tert-butyl-1,2-oxazol-3-yl)-1,1-dimethylurea;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea

3-(5-tert-butyl-1,2-oxazol-3-yl)-1,1-dimethylurea;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 67115009) has the molecular formula C20H28F3N5O3 and a molecular weight of 443.47 g/mol. Its IUPAC name is 3-(5-tert-butyl-1,2-oxazol-3-yl)-1,1-dimethylurea;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name3-(5-tert-butyl-1,2-oxazol-3-yl)-1,1-dimethylurea;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID67115009
Molecular FormulaC20H28F3N5O3
Molecular Weight443.47 g/mol
Exact Mass443.21
IUPAC Name3-(5-tert-butyl-1,2-oxazol-3-yl)-1,1-dimethylurea;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea
SMILESCN(C)C(=O)Nc1cc(C(C)(C)C)on1.CN(C)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H11F3N2O.C10H17N3O2/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13;1-10(2,3)7-6-8(12-15-7)11-9(14)13(4)5/h3-6H,1-2H3,(H,14,16);6H,1-5H3,(H,11,12,14)
InChIKeyNPJZFUORGHWYJH-UHFFFAOYSA-N
XLogP4.86
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,1-dimethyl-3-(4-propan-2-ylphenyl)urea;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea
CID 159194263
1,1-dimethyl-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]urea
CID 70613271
1-(5-methyl-1,2-oxazol-3-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 978129
1-methoxy-1-methyl-3-[3-(trifluoromethyl)phenyl]urea
CID 13424059
2-[(5-methyl-1,2-oxazol-3-yl)amino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 109009780
3-tert-butyl-5-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide
CID 110423356
4-N-(5-methyl-1,2-oxazol-3-yl)-1-N-[3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 109050141
N-(4-tert-butylphenyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 108501438
1-N'-(5-methyl-1,2-oxazol-3-yl)-1-N-[3-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 108983378
2-hydroxy-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 71371552
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-(trifluoromethyl)phenyl]urea
CID 978007
3-(5-tert-butyl-1,2-oxazol-3-yl)-1-[(3-methoxyphenyl)methyl]-1-methylurea
CID 59380951

Frequently Asked Questions

What is the IUPAC name of 3-(5-tert-butyl-1,2-oxazol-3-yl)-1,1-dimethylurea;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 3-(5-tert-butyl-1,2-oxazol-3-yl)-1,1-dimethylurea;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea (CID 67115009) is 3-(5-tert-butyl-1,2-oxazol-3-yl)-1,1-dimethylurea;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 3-(5-tert-butyl-1,2-oxazol-3-yl)-1,1-dimethylurea;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 3-(5-tert-butyl-1,2-oxazol-3-yl)-1,1-dimethylurea;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea is CN(C)C(=O)Nc1cc(C(C)(C)C)on1.CN(C)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-(5-tert-butyl-1,2-oxazol-3-yl)-1,1-dimethylurea;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is NPJZFUORGHWYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O.C10H17N3O2/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13;1-10(2,3)7-6-8(12-15-7)11-9(14)13(4)5/h3-6H,1-2H3,(H,14,16);6H,1-5H3,(H,11,12,14).
What are the key properties of 3-(5-tert-butyl-1,2-oxazol-3-yl)-1,1-dimethylurea;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea?
3-(5-tert-butyl-1,2-oxazol-3-yl)-1,1-dimethylurea;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 443.47 g/mol, XLogP of 4.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-tert-butyl-1,2-oxazol-3-yl)-1,1-dimethylurea;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 67115009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).