1-[4-[(2-cyano-4-pyridinyl)oxy]-2-fluorophenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea

C21H11F5N4O4 — CID 10435180

IUPAC1-[4-[(2-cyano-4-pyridinyl)oxy]-2-fluorophenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea
SMILESN#Cc1cc(Oc2ccc(NC(=O)Nc3ccc4c(c3)C(F)(F)OC(F)(F)O4)c(F)c2)ccn1
InChIInChI=1S/C21H11F5N4O4/c22-16-9-13(32-14-5-6-28-12(7-14)10-27)2-3-17(16)30-19(31)29-11-1-4-18-15(8-11)20(23,24)34-21(25,26)33-18/h1-9H,(H2,29,30,31)
InChIKeyPLWRRTBDBVATAU-UHFFFAOYSA-N
MW478.33 g/mol
LogP5.54
Rot. Bonds4

About 1-[4-[(2-cyano-4-pyridinyl)oxy]-2-fluorophenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea

1-[4-[(2-cyano-4-pyridinyl)oxy]-2-fluorophenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea (PubChem CID 10435180) has the molecular formula C21H11F5N4O4 and a molecular weight of 478.33 g/mol. Its IUPAC name is 1-[4-[(2-cyano-4-pyridinyl)oxy]-2-fluorophenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea.

Molecular Properties

Compound Name1-[4-[(2-cyano-4-pyridinyl)oxy]-2-fluorophenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea
PubChem CID10435180
Molecular FormulaC21H11F5N4O4
Molecular Weight478.33 g/mol
Exact Mass478.07
IUPAC Name1-[4-[(2-cyano-4-pyridinyl)oxy]-2-fluorophenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea
SMILESN#Cc1cc(Oc2ccc(NC(=O)Nc3ccc4c(c3)C(F)(F)OC(F)(F)O4)c(F)c2)ccn1
InChIInChI=1S/C21H11F5N4O4/c22-16-9-13(32-14-5-6-28-12(7-14)10-27)2-3-17(16)30-19(31)29-11-1-4-18-15(8-11)20(23,24)34-21(25,26)33-18/h1-9H,(H2,29,30,31)
InChIKeyPLWRRTBDBVATAU-UHFFFAOYSA-N
XLogP5.54
TPSA105.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.33
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-[(2-cyano-4-pyridinyl)oxy]-2-fluorophenyl]-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-cyano-4-pyridinyl)oxy]-2-fluorophenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea?
The IUPAC name of 1-[4-[(2-cyano-4-pyridinyl)oxy]-2-fluorophenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea (CID 10435180) is 1-[4-[(2-cyano-4-pyridinyl)oxy]-2-fluorophenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea.
What is the SMILES notation for 1-[4-[(2-cyano-4-pyridinyl)oxy]-2-fluorophenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea?
The canonical SMILES for 1-[4-[(2-cyano-4-pyridinyl)oxy]-2-fluorophenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea is N#Cc1cc(Oc2ccc(NC(=O)Nc3ccc4c(c3)C(F)(F)OC(F)(F)O4)c(F)c2)ccn1.
What is the InChIKey of 1-[4-[(2-cyano-4-pyridinyl)oxy]-2-fluorophenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea?
The InChIKey is PLWRRTBDBVATAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F5N4O4/c22-16-9-13(32-14-5-6-28-12(7-14)10-27)2-3-17(16)30-19(31)29-11-1-4-18-15(8-11)20(23,24)34-21(25,26)33-18/h1-9H,(H2,29,30,31).
What are the key properties of 1-[4-[(2-cyano-4-pyridinyl)oxy]-2-fluorophenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea?
1-[4-[(2-cyano-4-pyridinyl)oxy]-2-fluorophenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea has a molecular weight of 478.33 g/mol, XLogP of 5.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-cyano-4-pyridinyl)oxy]-2-fluorophenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea is sourced from PubChem (CID 10435180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).