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

C22H14F4N4O5 — CID 87236384

IUPACN-[4-[(2-cyano-4-pyridinyl)oxy]-3-methoxyanilino]-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)formamide
SMILESCOc1cc(NN(C=O)c2ccc3c(c2)C(F)(F)OC(F)(F)O3)ccc1Oc1ccnc(C#N)c1
InChIInChI=1S/C22H14F4N4O5/c1-32-20-9-13(2-4-19(20)33-16-6-7-28-14(8-16)11-27)29-30(12-31)15-3-5-18-17(10-15)21(23,24)35-22(25,26)34-18/h2-10,12,29H,1H3
InChIKeyOTWWQUHFDNWGCJ-UHFFFAOYSA-N
MW490.37 g/mol
LogP4.75
Rot. Bonds7

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

N-[4-[(2-cyano-4-pyridinyl)oxy]-3-methoxyanilino]-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)formamide (PubChem CID 87236384) has the molecular formula C22H14F4N4O5 and a molecular weight of 490.37 g/mol. Its IUPAC name is N-[4-[(2-cyano-4-pyridinyl)oxy]-3-methoxyanilino]-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)formamide.

Molecular Properties

Compound NameN-[4-[(2-cyano-4-pyridinyl)oxy]-3-methoxyanilino]-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)formamide
PubChem CID87236384
Molecular FormulaC22H14F4N4O5
Molecular Weight490.37 g/mol
Exact Mass490.09
IUPAC NameN-[4-[(2-cyano-4-pyridinyl)oxy]-3-methoxyanilino]-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)formamide
SMILESCOc1cc(NN(C=O)c2ccc3c(c2)C(F)(F)OC(F)(F)O3)ccc1Oc1ccnc(C#N)c1
InChIInChI=1S/C22H14F4N4O5/c1-32-20-9-13(2-4-19(20)33-16-6-7-28-14(8-16)11-27)29-30(12-31)15-3-5-18-17(10-15)21(23,24)35-22(25,26)34-18/h2-10,12,29H,1H3
InChIKeyOTWWQUHFDNWGCJ-UHFFFAOYSA-N
XLogP4.75
TPSA105.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.37
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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]-3-methoxyanilino]-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)formamide?
The IUPAC name of N-[4-[(2-cyano-4-pyridinyl)oxy]-3-methoxyanilino]-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)formamide (CID 87236384) is N-[4-[(2-cyano-4-pyridinyl)oxy]-3-methoxyanilino]-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]-3-methoxyanilino]-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)formamide?
The canonical SMILES for N-[4-[(2-cyano-4-pyridinyl)oxy]-3-methoxyanilino]-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)formamide is COc1cc(NN(C=O)c2ccc3c(c2)C(F)(F)OC(F)(F)O3)ccc1Oc1ccnc(C#N)c1.
What is the InChIKey of N-[4-[(2-cyano-4-pyridinyl)oxy]-3-methoxyanilino]-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)formamide?
The InChIKey is OTWWQUHFDNWGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F4N4O5/c1-32-20-9-13(2-4-19(20)33-16-6-7-28-14(8-16)11-27)29-30(12-31)15-3-5-18-17(10-15)21(23,24)35-22(25,26)34-18/h2-10,12,29H,1H3.
What are the key properties of N-[4-[(2-cyano-4-pyridinyl)oxy]-3-methoxyanilino]-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)formamide?
N-[4-[(2-cyano-4-pyridinyl)oxy]-3-methoxyanilino]-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)formamide has a molecular weight of 490.37 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-cyano-4-pyridinyl)oxy]-3-methoxyanilino]-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)formamide is sourced from PubChem (CID 87236384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).