1-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-3-[4-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea

C23H19F3N6O5 — CID 58917232

IUPAC1-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-3-[4-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea
SMILESCOCCOc1ccc(NC(=O)Nc2ccc(Oc3cc(-c4nnco4)ncn3)cc2)cc1C(F)(F)F
InChIInChI=1S/C23H19F3N6O5/c1-34-8-9-35-19-7-4-15(10-17(19)23(24,25)26)31-22(33)30-14-2-5-16(6-3-14)37-20-11-18(27-12-28-20)21-32-29-13-36-21/h2-7,10-13H,8-9H2,1H3,(H2,30,31,33)
InChIKeyQTYAQSVMAFMOHF-UHFFFAOYSA-N
MW516.44 g/mol
LogP5.01
Rot. Bonds9

About 1-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-3-[4-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea

1-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-3-[4-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 58917232) has the molecular formula C23H19F3N6O5 and a molecular weight of 516.44 g/mol. Its IUPAC name is 1-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-3-[4-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-3-[4-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea
PubChem CID58917232
Molecular FormulaC23H19F3N6O5
Molecular Weight516.44 g/mol
Exact Mass516.14
IUPAC Name1-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-3-[4-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea
SMILESCOCCOc1ccc(NC(=O)Nc2ccc(Oc3cc(-c4nnco4)ncn3)cc2)cc1C(F)(F)F
InChIInChI=1S/C23H19F3N6O5/c1-34-8-9-35-19-7-4-15(10-17(19)23(24,25)26)31-22(33)30-14-2-5-16(6-3-14)37-20-11-18(27-12-28-20)21-32-29-13-36-21/h2-7,10-13H,8-9H2,1H3,(H2,30,31,33)
InChIKeyQTYAQSVMAFMOHF-UHFFFAOYSA-N
XLogP5.01
TPSA133.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.44
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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)-3-(trifluoromethyl)phenyl]-3-[4-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea?
The IUPAC name of 1-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-3-[4-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea (CID 58917232) is 1-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-3-[4-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea.
What is the SMILES notation for 1-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-3-[4-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea?
The canonical SMILES for 1-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-3-[4-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea is COCCOc1ccc(NC(=O)Nc2ccc(Oc3cc(-c4nnco4)ncn3)cc2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-3-[4-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea?
The InChIKey is QTYAQSVMAFMOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O5/c1-34-8-9-35-19-7-4-15(10-17(19)23(24,25)26)31-22(33)30-14-2-5-16(6-3-14)37-20-11-18(27-12-28-20)21-32-29-13-36-21/h2-7,10-13H,8-9H2,1H3,(H2,30,31,33).
What are the key properties of 1-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-3-[4-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea?
1-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-3-[4-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 516.44 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-3-[4-[6-(1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 58917232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).