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

C22H11F7N4O4 — CID 10324639

IUPAC1-[4-[(2-cyano-4-pyridinyl)oxy]-2-(trifluoromethyl)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)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)2-3-17(15)33-19(34)32-11-1-4-18-16(8-11)21(26,27)37-22(28,29)36-18/h1-9H,(H2,32,33,34)
InChIKeyFGFVXDNXQZXAKH-UHFFFAOYSA-N
MW528.34 g/mol
LogP6.42
Rot. Bonds4

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

1-[4-[(2-cyano-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea (PubChem CID 10324639) 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-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea.

Molecular Properties

Compound Name1-[4-[(2-cyano-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea
PubChem CID10324639
Molecular FormulaC22H11F7N4O4
Molecular Weight528.34 g/mol
Exact Mass528.07
IUPAC Name1-[4-[(2-cyano-4-pyridinyl)oxy]-2-(trifluoromethyl)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)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)2-3-17(15)33-19(34)32-11-1-4-18-16(8-11)21(26,27)37-22(28,29)36-18/h1-9H,(H2,32,33,34)
InChIKeyFGFVXDNXQZXAKH-UHFFFAOYSA-N
XLogP6.42
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 ≤ 56.42
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]-2-(trifluoromethyl)phenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea?
The IUPAC name of 1-[4-[(2-cyano-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea (CID 10324639) is 1-[4-[(2-cyano-4-pyridinyl)oxy]-2-(trifluoromethyl)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]-2-(trifluoromethyl)phenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea?
The canonical SMILES for 1-[4-[(2-cyano-4-pyridinyl)oxy]-2-(trifluoromethyl)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)c(C(F)(F)F)c2)ccn1.
What is the InChIKey of 1-[4-[(2-cyano-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea?
The InChIKey is FGFVXDNXQZXAKH-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)2-3-17(15)33-19(34)32-11-1-4-18-16(8-11)21(26,27)37-22(28,29)36-18/h1-9H,(H2,32,33,34).
What are the key properties of 1-[4-[(2-cyano-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea?
1-[4-[(2-cyano-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea has a molecular weight of 528.34 g/mol, XLogP of 6.42, 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-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea is sourced from PubChem (CID 10324639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).