1-[4-ethoxy-5-fluoro-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,2-oxazol-3-yl]urea

C16H12F4N4O4 — CID 69233089

IUPAC1-[4-ethoxy-5-fluoro-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,2-oxazol-3-yl]urea
SMILESCCOc1cc(-c2ncco2)c(NC(=O)Nc2cc(C(F)(F)F)on2)cc1F
InChIInChI=1S/C16H12F4N4O4/c1-2-26-11-5-8(14-21-3-4-27-14)10(6-9(11)17)22-15(25)23-13-7-12(28-24-13)16(18,19)20/h3-7H,2H2,1H3,(H2,22,23,24,25)
InChIKeyODGRBMFVQGYFGA-UHFFFAOYSA-N
MW400.29 g/mol
LogP4.53
Rot. Bonds5

About 1-[4-ethoxy-5-fluoro-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,2-oxazol-3-yl]urea

1-[4-ethoxy-5-fluoro-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,2-oxazol-3-yl]urea (PubChem CID 69233089) has the molecular formula C16H12F4N4O4 and a molecular weight of 400.29 g/mol. Its IUPAC name is 1-[4-ethoxy-5-fluoro-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,2-oxazol-3-yl]urea.

Molecular Properties

Compound Name1-[4-ethoxy-5-fluoro-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,2-oxazol-3-yl]urea
PubChem CID69233089
Molecular FormulaC16H12F4N4O4
Molecular Weight400.29 g/mol
Exact Mass400.08
IUPAC Name1-[4-ethoxy-5-fluoro-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,2-oxazol-3-yl]urea
SMILESCCOc1cc(-c2ncco2)c(NC(=O)Nc2cc(C(F)(F)F)on2)cc1F
InChIInChI=1S/C16H12F4N4O4/c1-2-26-11-5-8(14-21-3-4-27-14)10(6-9(11)17)22-15(25)23-13-7-12(28-24-13)16(18,19)20/h3-7H,2H2,1H3,(H2,22,23,24,25)
InChIKeyODGRBMFVQGYFGA-UHFFFAOYSA-N
XLogP4.53
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.29
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-ethoxy-5-fluoro-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,2-oxazol-3-yl]urea?
The IUPAC name of 1-[4-ethoxy-5-fluoro-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,2-oxazol-3-yl]urea (CID 69233089) is 1-[4-ethoxy-5-fluoro-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,2-oxazol-3-yl]urea.
What is the SMILES notation for 1-[4-ethoxy-5-fluoro-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,2-oxazol-3-yl]urea?
The canonical SMILES for 1-[4-ethoxy-5-fluoro-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,2-oxazol-3-yl]urea is CCOc1cc(-c2ncco2)c(NC(=O)Nc2cc(C(F)(F)F)on2)cc1F.
What is the InChIKey of 1-[4-ethoxy-5-fluoro-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,2-oxazol-3-yl]urea?
The InChIKey is ODGRBMFVQGYFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F4N4O4/c1-2-26-11-5-8(14-21-3-4-27-14)10(6-9(11)17)22-15(25)23-13-7-12(28-24-13)16(18,19)20/h3-7H,2H2,1H3,(H2,22,23,24,25).
What are the key properties of 1-[4-ethoxy-5-fluoro-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,2-oxazol-3-yl]urea?
1-[4-ethoxy-5-fluoro-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,2-oxazol-3-yl]urea has a molecular weight of 400.29 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethoxy-5-fluoro-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,2-oxazol-3-yl]urea is sourced from PubChem (CID 69233089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).