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

C22H11F7N4O4 — CID 10029873

IUPAC1-[4-[(2-cyano-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)urea
SMILESN#Cc1cc(Oc2ccc(NC(=O)Nc3ccc4c(c3)OC(F)(F)C(F)(F)O4)c(C(F)(F)F)c2)ccn1
InChIInChI=1S/C22H11F7N4O4/c23-20(24,25)15-9-13(35-14-5-6-31-12(7-14)10-30)2-3-16(15)33-19(34)32-11-1-4-17-18(8-11)37-22(28,29)21(26,27)36-17/h1-9H,(H2,32,33,34)
InChIKeyTYRZHWLEYIXWTC-UHFFFAOYSA-N
MW528.34 g/mol
LogP6.37
Rot. Bonds4

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

1-[4-[(2-cyano-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)urea (PubChem CID 10029873) has the molecular formula C22H11F7N4O4 and a molecular weight of 528.34 g/mol. Its IUPAC name is 1-[4-[(2-cyano-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)urea.

Molecular Properties

Compound Name1-[4-[(2-cyano-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)urea
PubChem CID10029873
Molecular FormulaC22H11F7N4O4
Molecular Weight528.34 g/mol
Exact Mass528.07
IUPAC Name1-[4-[(2-cyano-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)urea
SMILESN#Cc1cc(Oc2ccc(NC(=O)Nc3ccc4c(c3)OC(F)(F)C(F)(F)O4)c(C(F)(F)F)c2)ccn1
InChIInChI=1S/C22H11F7N4O4/c23-20(24,25)15-9-13(35-14-5-6-31-12(7-14)10-30)2-3-16(15)33-19(34)32-11-1-4-17-18(8-11)37-22(28,29)21(26,27)36-17/h1-9H,(H2,32,33,34)
InChIKeyTYRZHWLEYIXWTC-UHFFFAOYSA-N
XLogP6.37
TPSA105.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.34
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-cyano-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)urea?
The IUPAC name of 1-[4-[(2-cyano-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)urea (CID 10029873) is 1-[4-[(2-cyano-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)urea.
What is the SMILES notation for 1-[4-[(2-cyano-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)urea?
The canonical SMILES for 1-[4-[(2-cyano-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)urea is N#Cc1cc(Oc2ccc(NC(=O)Nc3ccc4c(c3)OC(F)(F)C(F)(F)O4)c(C(F)(F)F)c2)ccn1.
What is the InChIKey of 1-[4-[(2-cyano-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)urea?
The InChIKey is TYRZHWLEYIXWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11F7N4O4/c23-20(24,25)15-9-13(35-14-5-6-31-12(7-14)10-30)2-3-16(15)33-19(34)32-11-1-4-17-18(8-11)37-22(28,29)21(26,27)36-17/h1-9H,(H2,32,33,34).
What are the key properties of 1-[4-[(2-cyano-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)urea?
1-[4-[(2-cyano-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)urea has a molecular weight of 528.34 g/mol, XLogP of 6.37, 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-(trifluoromethyl)phenyl]-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)urea is sourced from PubChem (CID 10029873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).