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

C17H15F3N4O5 — CID 69230993

IUPAC1-[4-(2-methoxyethoxy)-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,2-oxazol-3-yl]urea
SMILESCOCCOc1ccc(NC(=O)Nc2cc(C(F)(F)F)on2)c(-c2ncco2)c1
InChIInChI=1S/C17H15F3N4O5/c1-26-6-7-27-10-2-3-12(11(8-10)15-21-4-5-28-15)22-16(25)23-14-9-13(29-24-14)17(18,19)20/h2-5,8-9H,6-7H2,1H3,(H2,22,23,24,25)
InChIKeyARXPNNMJMNARKN-UHFFFAOYSA-N
MW412.32 g/mol
LogP4.02
Rot. Bonds7

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

1-[4-(2-methoxyethoxy)-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,2-oxazol-3-yl]urea (PubChem CID 69230993) has the molecular formula C17H15F3N4O5 and a molecular weight of 412.32 g/mol. Its IUPAC name is 1-[4-(2-methoxyethoxy)-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,2-oxazol-3-yl]urea.

Molecular Properties

Compound Name1-[4-(2-methoxyethoxy)-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,2-oxazol-3-yl]urea
PubChem CID69230993
Molecular FormulaC17H15F3N4O5
Molecular Weight412.32 g/mol
Exact Mass412.10
IUPAC Name1-[4-(2-methoxyethoxy)-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,2-oxazol-3-yl]urea
SMILESCOCCOc1ccc(NC(=O)Nc2cc(C(F)(F)F)on2)c(-c2ncco2)c1
InChIInChI=1S/C17H15F3N4O5/c1-26-6-7-27-10-2-3-12(11(8-10)15-21-4-5-28-15)22-16(25)23-14-9-13(29-24-14)17(18,19)20/h2-5,8-9H,6-7H2,1H3,(H2,22,23,24,25)
InChIKeyARXPNNMJMNARKN-UHFFFAOYSA-N
XLogP4.02
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.32
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxyethoxy)-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,2-oxazol-3-yl]urea?
The IUPAC name of 1-[4-(2-methoxyethoxy)-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,2-oxazol-3-yl]urea (CID 69230993) is 1-[4-(2-methoxyethoxy)-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,2-oxazol-3-yl]urea.
What is the SMILES notation for 1-[4-(2-methoxyethoxy)-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,2-oxazol-3-yl]urea?
The canonical SMILES for 1-[4-(2-methoxyethoxy)-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,2-oxazol-3-yl]urea is COCCOc1ccc(NC(=O)Nc2cc(C(F)(F)F)on2)c(-c2ncco2)c1.
What is the InChIKey of 1-[4-(2-methoxyethoxy)-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,2-oxazol-3-yl]urea?
The InChIKey is ARXPNNMJMNARKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O5/c1-26-6-7-27-10-2-3-12(11(8-10)15-21-4-5-28-15)22-16(25)23-14-9-13(29-24-14)17(18,19)20/h2-5,8-9H,6-7H2,1H3,(H2,22,23,24,25).
What are the key properties of 1-[4-(2-methoxyethoxy)-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,2-oxazol-3-yl]urea?
1-[4-(2-methoxyethoxy)-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,2-oxazol-3-yl]urea has a molecular weight of 412.32 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxyethoxy)-2-(1,3-oxazol-2-yl)phenyl]-3-[5-(trifluoromethyl)-1,2-oxazol-3-yl]urea is sourced from PubChem (CID 69230993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).