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

C21H11ClF4N4O4 — CID 87236254

IUPACN-[2-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)formamide
SMILESN#Cc1cc(Oc2ccc(NN(C=O)c3ccc4c(c3)OC(F)(F)C(F)(F)O4)c(Cl)c2)ccn1
InChIInChI=1S/C21H11ClF4N4O4/c22-16-9-14(32-15-5-6-28-12(7-15)10-27)2-3-17(16)29-30(11-31)13-1-4-18-19(8-13)34-21(25,26)20(23,24)33-18/h1-9,11,29H
InChIKeyBMLCSKFHYJOUTL-UHFFFAOYSA-N
MW494.79 g/mol
LogP5.35
Rot. Bonds6

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

N-[2-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)formamide (PubChem CID 87236254) has the molecular formula C21H11ClF4N4O4 and a molecular weight of 494.79 g/mol. Its IUPAC name is N-[2-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)formamide.

Molecular Properties

Compound NameN-[2-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)formamide
PubChem CID87236254
Molecular FormulaC21H11ClF4N4O4
Molecular Weight494.79 g/mol
Exact Mass494.04
IUPAC NameN-[2-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)formamide
SMILESN#Cc1cc(Oc2ccc(NN(C=O)c3ccc4c(c3)OC(F)(F)C(F)(F)O4)c(Cl)c2)ccn1
InChIInChI=1S/C21H11ClF4N4O4/c22-16-9-14(32-15-5-6-28-12(7-15)10-27)2-3-17(16)29-30(11-31)13-1-4-18-19(8-13)34-21(25,26)20(23,24)33-18/h1-9,11,29H
InChIKeyBMLCSKFHYJOUTL-UHFFFAOYSA-N
XLogP5.35
TPSA96.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.79
LogP ≤ 55.35
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)formamide?
The IUPAC name of N-[2-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)formamide (CID 87236254) is N-[2-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)formamide.
What is the SMILES notation for N-[2-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)formamide?
The canonical SMILES for N-[2-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)formamide is N#Cc1cc(Oc2ccc(NN(C=O)c3ccc4c(c3)OC(F)(F)C(F)(F)O4)c(Cl)c2)ccn1.
What is the InChIKey of N-[2-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)formamide?
The InChIKey is BMLCSKFHYJOUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11ClF4N4O4/c22-16-9-14(32-15-5-6-28-12(7-15)10-27)2-3-17(16)29-30(11-31)13-1-4-18-19(8-13)34-21(25,26)20(23,24)33-18/h1-9,11,29H.
What are the key properties of N-[2-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)formamide?
N-[2-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)formamide has a molecular weight of 494.79 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-[(2-cyano-4-pyridinyl)oxy]anilino]-N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)formamide is sourced from PubChem (CID 87236254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).