1-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]urea

C13H11F3N4O3 — CID 978068

IUPAC1-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1cc(C(=O)NNC(=O)Nc2cccc(C(F)(F)F)c2)no1
InChIInChI=1S/C13H11F3N4O3/c1-7-5-10(20-23-7)11(21)18-19-12(22)17-9-4-2-3-8(6-9)13(14,15)16/h2-6H,1H3,(H,18,21)(H2,17,19,22)
InChIKeyIZXWYEFHGOQTAF-UHFFFAOYSA-N
MW328.25 g/mol
LogP2.47
Rot. Bonds2

About 1-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]urea

1-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 978068) has the molecular formula C13H11F3N4O3 and a molecular weight of 328.25 g/mol. Its IUPAC name is 1-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID978068
Molecular FormulaC13H11F3N4O3
Molecular Weight328.25 g/mol
Exact Mass328.08
IUPAC Name1-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1cc(C(=O)NNC(=O)Nc2cccc(C(F)(F)F)c2)no1
InChIInChI=1S/C13H11F3N4O3/c1-7-5-10(20-23-7)11(21)18-19-12(22)17-9-4-2-3-8(6-9)13(14,15)16/h2-6H,1H3,(H,18,21)(H2,17,19,22)
InChIKeyIZXWYEFHGOQTAF-UHFFFAOYSA-N
XLogP2.47
TPSA96.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]urea (CID 978068) is 1-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]urea is Cc1cc(C(=O)NNC(=O)Nc2cccc(C(F)(F)F)c2)no1.
What is the InChIKey of 1-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is IZXWYEFHGOQTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4O3/c1-7-5-10(20-23-7)11(21)18-19-12(22)17-9-4-2-3-8(6-9)13(14,15)16/h2-6H,1H3,(H,18,21)(H2,17,19,22).
What are the key properties of 1-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]urea?
1-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 328.25 g/mol, XLogP of 2.47, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 978068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).