N-[4-[(2-cyano-4-pyridinyl)oxy]-2,6-difluoroanilino]-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)formamide

C21H10F6N4O4 — CID 87516245

IUPACN-[4-[(2-cyano-4-pyridinyl)oxy]-2,6-difluoroanilino]-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)formamide
SMILESN#Cc1cc(Oc2cc(F)c(NN(C=O)c3ccc4c(c3)C(F)(F)OC(F)(F)O4)c(F)c2)ccn1
InChIInChI=1S/C21H10F6N4O4/c22-16-7-14(33-13-3-4-29-11(5-13)9-28)8-17(23)19(16)30-31(10-32)12-1-2-18-15(6-12)20(24,25)35-21(26,27)34-18/h1-8,10,30H
InChIKeyQSMMWVTVBSOELE-UHFFFAOYSA-N
MW496.32 g/mol
LogP5.02
Rot. Bonds6

About N-[4-[(2-cyano-4-pyridinyl)oxy]-2,6-difluoroanilino]-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)formamide

N-[4-[(2-cyano-4-pyridinyl)oxy]-2,6-difluoroanilino]-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)formamide (PubChem CID 87516245) has the molecular formula C21H10F6N4O4 and a molecular weight of 496.32 g/mol. Its IUPAC name is N-[4-[(2-cyano-4-pyridinyl)oxy]-2,6-difluoroanilino]-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)formamide.

Molecular Properties

Compound NameN-[4-[(2-cyano-4-pyridinyl)oxy]-2,6-difluoroanilino]-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)formamide
PubChem CID87516245
Molecular FormulaC21H10F6N4O4
Molecular Weight496.32 g/mol
Exact Mass496.06
IUPAC NameN-[4-[(2-cyano-4-pyridinyl)oxy]-2,6-difluoroanilino]-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)formamide
SMILESN#Cc1cc(Oc2cc(F)c(NN(C=O)c3ccc4c(c3)C(F)(F)OC(F)(F)O4)c(F)c2)ccn1
InChIInChI=1S/C21H10F6N4O4/c22-16-7-14(33-13-3-4-29-11(5-13)9-28)8-17(23)19(16)30-31(10-32)12-1-2-18-15(6-12)20(24,25)35-21(26,27)34-18/h1-8,10,30H
InChIKeyQSMMWVTVBSOELE-UHFFFAOYSA-N
XLogP5.02
TPSA96.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.32
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-cyano-4-pyridinyl)oxy]-2,6-difluoroanilino]-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)formamide?
The IUPAC name of N-[4-[(2-cyano-4-pyridinyl)oxy]-2,6-difluoroanilino]-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)formamide (CID 87516245) is N-[4-[(2-cyano-4-pyridinyl)oxy]-2,6-difluoroanilino]-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)formamide.
What is the SMILES notation for N-[4-[(2-cyano-4-pyridinyl)oxy]-2,6-difluoroanilino]-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)formamide?
The canonical SMILES for N-[4-[(2-cyano-4-pyridinyl)oxy]-2,6-difluoroanilino]-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)formamide is N#Cc1cc(Oc2cc(F)c(NN(C=O)c3ccc4c(c3)C(F)(F)OC(F)(F)O4)c(F)c2)ccn1.
What is the InChIKey of N-[4-[(2-cyano-4-pyridinyl)oxy]-2,6-difluoroanilino]-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)formamide?
The InChIKey is QSMMWVTVBSOELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10F6N4O4/c22-16-7-14(33-13-3-4-29-11(5-13)9-28)8-17(23)19(16)30-31(10-32)12-1-2-18-15(6-12)20(24,25)35-21(26,27)34-18/h1-8,10,30H.
What are the key properties of N-[4-[(2-cyano-4-pyridinyl)oxy]-2,6-difluoroanilino]-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)formamide?
N-[4-[(2-cyano-4-pyridinyl)oxy]-2,6-difluoroanilino]-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)formamide has a molecular weight of 496.32 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-cyano-4-pyridinyl)oxy]-2,6-difluoroanilino]-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)formamide is sourced from PubChem (CID 87516245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).