N-(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)-2-(pyridin-4-ylmethylamino)benzamide

C21H14F5N3O3 — CID 59848948

IUPACN-(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)-2-(pyridin-4-ylmethylamino)benzamide
SMILESO=C(Nc1cc2c(cc1F)OC(F)(F)C(F)(F)O2)c1ccccc1NCc1ccncc1
InChIInChI=1S/C21H14F5N3O3/c22-14-9-17-18(32-21(25,26)20(23,24)31-17)10-16(14)29-19(30)13-3-1-2-4-15(13)28-11-12-5-7-27-8-6-12/h1-10,28H,11H2,(H,29,30)
InChIKeyBXUOZXRRFSUXRG-UHFFFAOYSA-N
MW451.35 g/mol
LogP5.04
Rot. Bonds5

About N-(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)-2-(pyridin-4-ylmethylamino)benzamide

N-(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)-2-(pyridin-4-ylmethylamino)benzamide (PubChem CID 59848948) has the molecular formula C21H14F5N3O3 and a molecular weight of 451.35 g/mol. Its IUPAC name is N-(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)-2-(pyridin-4-ylmethylamino)benzamide.

Molecular Properties

Compound NameN-(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)-2-(pyridin-4-ylmethylamino)benzamide
PubChem CID59848948
Molecular FormulaC21H14F5N3O3
Molecular Weight451.35 g/mol
Exact Mass451.10
IUPAC NameN-(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)-2-(pyridin-4-ylmethylamino)benzamide
SMILESO=C(Nc1cc2c(cc1F)OC(F)(F)C(F)(F)O2)c1ccccc1NCc1ccncc1
InChIInChI=1S/C21H14F5N3O3/c22-14-9-17-18(32-21(25,26)20(23,24)31-17)10-16(14)29-19(30)13-3-1-2-4-15(13)28-11-12-5-7-27-8-6-12/h1-10,28H,11H2,(H,29,30)
InChIKeyBXUOZXRRFSUXRG-UHFFFAOYSA-N
XLogP5.04
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.35
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-4-[[2-[(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)carbamoyl]anilino]methyl]pyridine-2-carboxamide
CID 59848995
N-[2-(aminomethyl)phenyl]-2-(pyridin-4-ylmethylamino)benzamide
CID 174430362
4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]pyridine-2-carboxylic acid
CID 59848965
2-(pyridin-4-ylmethylamino)benzoate
CID 3280709
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(pyridin-2-ylmethylamino)benzamide
CID 91611985
N-[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-2-pyridinyl]pyrrolidine-1-carboxamide
CID 59848950
4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-[(4-morpholin-4-ylphenyl)methyl]pyridine-2-carboxamide
CID 59848967
2-[2-[[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-2-pyridinyl]amino]-2-oxoethoxy]acetic acid
CID 69253027
N-[4-(1-cyanocyclopropyl)phenyl]-2-(pyridin-4-ylmethylamino)benzamide
CID 11326111
2-fluoro-6-(pyridin-4-ylmethylamino)benzoic acid
CID 58989809
2,4-difluoro-5-(pyridin-4-ylmethylamino)benzamide
CID 43673750
4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]anilino]methyl]-N-[3-(dimethylamino)propyl]pyridine-2-carboxamide
CID 59848902

Frequently Asked Questions

What is the IUPAC name of N-(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)-2-(pyridin-4-ylmethylamino)benzamide?
The IUPAC name of N-(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)-2-(pyridin-4-ylmethylamino)benzamide (CID 59848948) is N-(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)-2-(pyridin-4-ylmethylamino)benzamide.
What is the SMILES notation for N-(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)-2-(pyridin-4-ylmethylamino)benzamide?
The canonical SMILES for N-(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)-2-(pyridin-4-ylmethylamino)benzamide is O=C(Nc1cc2c(cc1F)OC(F)(F)C(F)(F)O2)c1ccccc1NCc1ccncc1.
What is the InChIKey of N-(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)-2-(pyridin-4-ylmethylamino)benzamide?
The InChIKey is BXUOZXRRFSUXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F5N3O3/c22-14-9-17-18(32-21(25,26)20(23,24)31-17)10-16(14)29-19(30)13-3-1-2-4-15(13)28-11-12-5-7-27-8-6-12/h1-10,28H,11H2,(H,29,30).
What are the key properties of N-(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)-2-(pyridin-4-ylmethylamino)benzamide?
N-(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)-2-(pyridin-4-ylmethylamino)benzamide has a molecular weight of 451.35 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)-2-(pyridin-4-ylmethylamino)benzamide is sourced from PubChem (CID 59848948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).