1-[4-[[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-4-pyridinyl]oxy]phenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea

C22H13F4N5O6 — CID 10052342

IUPAC1-[4-[[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-4-pyridinyl]oxy]phenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea
SMILESO=C(Nc1ccc(Oc2ccnc(-c3n[nH]c(=O)o3)c2)cc1)Nc1ccc2c(c1)C(F)(F)OC(F)(F)O2
InChIInChI=1S/C22H13F4N5O6/c23-21(24)15-9-12(3-6-17(15)36-22(25,26)37-21)29-19(32)28-11-1-4-13(5-2-11)34-14-7-8-27-16(10-14)18-30-31-20(33)35-18/h1-10H,(H,31,33)(H2,28,29,32)
InChIKeyIFJOMWYYNCRPJG-UHFFFAOYSA-N
MW519.37 g/mol
LogP4.87
Rot. Bonds5

About 1-[4-[[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-4-pyridinyl]oxy]phenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea

1-[4-[[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-4-pyridinyl]oxy]phenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea (PubChem CID 10052342) has the molecular formula C22H13F4N5O6 and a molecular weight of 519.37 g/mol. Its IUPAC name is 1-[4-[[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-4-pyridinyl]oxy]phenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea.

Molecular Properties

Compound Name1-[4-[[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-4-pyridinyl]oxy]phenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea
PubChem CID10052342
Molecular FormulaC22H13F4N5O6
Molecular Weight519.37 g/mol
Exact Mass519.08
IUPAC Name1-[4-[[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-4-pyridinyl]oxy]phenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea
SMILESO=C(Nc1ccc(Oc2ccnc(-c3n[nH]c(=O)o3)c2)cc1)Nc1ccc2c(c1)C(F)(F)OC(F)(F)O2
InChIInChI=1S/C22H13F4N5O6/c23-21(24)15-9-12(3-6-17(15)36-22(25,26)37-21)29-19(32)28-11-1-4-13(5-2-11)34-14-7-8-27-16(10-14)18-30-31-20(33)35-18/h1-10H,(H,31,33)(H2,28,29,32)
InChIKeyIFJOMWYYNCRPJG-UHFFFAOYSA-N
XLogP4.87
TPSA140.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.37
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[4-[[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-4-pyridinyl]oxy]phenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-4-pyridinyl]oxy]phenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea?
The IUPAC name of 1-[4-[[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-4-pyridinyl]oxy]phenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea (CID 10052342) is 1-[4-[[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-4-pyridinyl]oxy]phenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea.
What is the SMILES notation for 1-[4-[[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-4-pyridinyl]oxy]phenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea?
The canonical SMILES for 1-[4-[[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-4-pyridinyl]oxy]phenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea is O=C(Nc1ccc(Oc2ccnc(-c3n[nH]c(=O)o3)c2)cc1)Nc1ccc2c(c1)C(F)(F)OC(F)(F)O2.
What is the InChIKey of 1-[4-[[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-4-pyridinyl]oxy]phenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea?
The InChIKey is IFJOMWYYNCRPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F4N5O6/c23-21(24)15-9-12(3-6-17(15)36-22(25,26)37-21)29-19(32)28-11-1-4-13(5-2-11)34-14-7-8-27-16(10-14)18-30-31-20(33)35-18/h1-10H,(H,31,33)(H2,28,29,32).
What are the key properties of 1-[4-[[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-4-pyridinyl]oxy]phenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea?
1-[4-[[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-4-pyridinyl]oxy]phenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea has a molecular weight of 519.37 g/mol, XLogP of 4.87, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-4-pyridinyl]oxy]phenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea is sourced from PubChem (CID 10052342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).