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

C22H14F4N4O5 — CID 10435670

IUPAC1-[4-[(2-cyano-4-pyridinyl)oxy]-3-methoxyphenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea
SMILESCOc1cc(NC(=O)Nc2ccc3c(c2)C(F)(F)OC(F)(F)O3)ccc1Oc1ccnc(C#N)c1
InChIInChI=1S/C22H14F4N4O5/c1-32-19-10-13(3-5-18(19)33-15-6-7-28-14(8-15)11-27)30-20(31)29-12-2-4-17-16(9-12)21(23,24)35-22(25,26)34-17/h2-10H,1H3,(H2,29,30,31)
InChIKeyKMAKUEZOMNUWJV-UHFFFAOYSA-N
MW490.37 g/mol
LogP5.41
Rot. Bonds5

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

1-[4-[(2-cyano-4-pyridinyl)oxy]-3-methoxyphenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea (PubChem CID 10435670) has the molecular formula C22H14F4N4O5 and a molecular weight of 490.37 g/mol. Its IUPAC name is 1-[4-[(2-cyano-4-pyridinyl)oxy]-3-methoxyphenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea.

Molecular Properties

Compound Name1-[4-[(2-cyano-4-pyridinyl)oxy]-3-methoxyphenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea
PubChem CID10435670
Molecular FormulaC22H14F4N4O5
Molecular Weight490.37 g/mol
Exact Mass490.09
IUPAC Name1-[4-[(2-cyano-4-pyridinyl)oxy]-3-methoxyphenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea
SMILESCOc1cc(NC(=O)Nc2ccc3c(c2)C(F)(F)OC(F)(F)O3)ccc1Oc1ccnc(C#N)c1
InChIInChI=1S/C22H14F4N4O5/c1-32-19-10-13(3-5-18(19)33-15-6-7-28-14(8-15)11-27)30-20(31)29-12-2-4-17-16(9-12)21(23,24)35-22(25,26)34-17/h2-10H,1H3,(H2,29,30,31)
InChIKeyKMAKUEZOMNUWJV-UHFFFAOYSA-N
XLogP5.41
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.37
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[(2-cyano-4-pyridinyl)oxy]-3-methoxyphenyl]-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]-3-methoxyphenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea?
The IUPAC name of 1-[4-[(2-cyano-4-pyridinyl)oxy]-3-methoxyphenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea (CID 10435670) is 1-[4-[(2-cyano-4-pyridinyl)oxy]-3-methoxyphenyl]-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]-3-methoxyphenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea?
The canonical SMILES for 1-[4-[(2-cyano-4-pyridinyl)oxy]-3-methoxyphenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea is COc1cc(NC(=O)Nc2ccc3c(c2)C(F)(F)OC(F)(F)O3)ccc1Oc1ccnc(C#N)c1.
What is the InChIKey of 1-[4-[(2-cyano-4-pyridinyl)oxy]-3-methoxyphenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea?
The InChIKey is KMAKUEZOMNUWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F4N4O5/c1-32-19-10-13(3-5-18(19)33-15-6-7-28-14(8-15)11-27)30-20(31)29-12-2-4-17-16(9-12)21(23,24)35-22(25,26)34-17/h2-10H,1H3,(H2,29,30,31).
What are the key properties of 1-[4-[(2-cyano-4-pyridinyl)oxy]-3-methoxyphenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea?
1-[4-[(2-cyano-4-pyridinyl)oxy]-3-methoxyphenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea has a molecular weight of 490.37 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-cyano-4-pyridinyl)oxy]-3-methoxyphenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea is sourced from PubChem (CID 10435670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).