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

C21H12F4N4O4 — CID 10479351

IUPAC1-[4-[(2-cyano-4-pyridinyl)oxy]phenyl]-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)cc2)ccn1
InChIInChI=1S/C21H12F4N4O4/c22-20(23)17-10-13(3-6-18(17)32-21(24,25)33-20)29-19(30)28-12-1-4-15(5-2-12)31-16-7-8-27-14(9-16)11-26/h1-10H,(H2,28,29,30)
InChIKeyXMMDKAOAZFZXCM-UHFFFAOYSA-N
MW460.34 g/mol
LogP5.40
Rot. Bonds4

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

1-[4-[(2-cyano-4-pyridinyl)oxy]phenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea (PubChem CID 10479351) has the molecular formula C21H12F4N4O4 and a molecular weight of 460.34 g/mol. Its IUPAC name is 1-[4-[(2-cyano-4-pyridinyl)oxy]phenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea.

Molecular Properties

Compound Name1-[4-[(2-cyano-4-pyridinyl)oxy]phenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea
PubChem CID10479351
Molecular FormulaC21H12F4N4O4
Molecular Weight460.34 g/mol
Exact Mass460.08
IUPAC Name1-[4-[(2-cyano-4-pyridinyl)oxy]phenyl]-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)cc2)ccn1
InChIInChI=1S/C21H12F4N4O4/c22-20(23)17-10-13(3-6-18(17)32-21(24,25)33-20)29-19(30)28-12-1-4-15(5-2-12)31-16-7-8-27-14(9-16)11-26/h1-10H,(H2,28,29,30)
InChIKeyXMMDKAOAZFZXCM-UHFFFAOYSA-N
XLogP5.40
TPSA105.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.34
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-cyano-4-pyridinyl)oxy]phenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea?
The IUPAC name of 1-[4-[(2-cyano-4-pyridinyl)oxy]phenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea (CID 10479351) is 1-[4-[(2-cyano-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-cyano-4-pyridinyl)oxy]phenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea?
The canonical SMILES for 1-[4-[(2-cyano-4-pyridinyl)oxy]phenyl]-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)cc2)ccn1.
What is the InChIKey of 1-[4-[(2-cyano-4-pyridinyl)oxy]phenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea?
The InChIKey is XMMDKAOAZFZXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F4N4O4/c22-20(23)17-10-13(3-6-18(17)32-21(24,25)33-20)29-19(30)28-12-1-4-15(5-2-12)31-16-7-8-27-14(9-16)11-26/h1-10H,(H2,28,29,30).
What are the key properties of 1-[4-[(2-cyano-4-pyridinyl)oxy]phenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea?
1-[4-[(2-cyano-4-pyridinyl)oxy]phenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea has a molecular weight of 460.34 g/mol, XLogP of 5.40, 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]phenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea is sourced from PubChem (CID 10479351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).