N-[5-(2,2-difluoro-7-methyl-3H-1,4-benzodioxin-6-yl)-2-pyridinyl]-2,6-difluorobenzamide

C21H14F4N2O3 — CID 58486891

IUPACN-[5-(2,2-difluoro-7-methyl-3H-1,4-benzodioxin-6-yl)-2-pyridinyl]-2,6-difluorobenzamide
SMILESCc1cc2c(cc1-c1ccc(NC(=O)c3c(F)cccc3F)nc1)OCC(F)(F)O2
InChIInChI=1S/C21H14F4N2O3/c1-11-7-17-16(29-10-21(24,25)30-17)8-13(11)12-5-6-18(26-9-12)27-20(28)19-14(22)3-2-4-15(19)23/h2-9H,10H2,1H3,(H,26,27,28)
InChIKeyCHRCARSUXNERLK-UHFFFAOYSA-N
MW418.35 g/mol
LogP4.95
Rot. Bonds3

About N-[5-(2,2-difluoro-7-methyl-3H-1,4-benzodioxin-6-yl)-2-pyridinyl]-2,6-difluorobenzamide

N-[5-(2,2-difluoro-7-methyl-3H-1,4-benzodioxin-6-yl)-2-pyridinyl]-2,6-difluorobenzamide (PubChem CID 58486891) has the molecular formula C21H14F4N2O3 and a molecular weight of 418.35 g/mol. Its IUPAC name is N-[5-(2,2-difluoro-7-methyl-3H-1,4-benzodioxin-6-yl)-2-pyridinyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[5-(2,2-difluoro-7-methyl-3H-1,4-benzodioxin-6-yl)-2-pyridinyl]-2,6-difluorobenzamide
PubChem CID58486891
Molecular FormulaC21H14F4N2O3
Molecular Weight418.35 g/mol
Exact Mass418.09
IUPAC NameN-[5-(2,2-difluoro-7-methyl-3H-1,4-benzodioxin-6-yl)-2-pyridinyl]-2,6-difluorobenzamide
SMILESCc1cc2c(cc1-c1ccc(NC(=O)c3c(F)cccc3F)nc1)OCC(F)(F)O2
InChIInChI=1S/C21H14F4N2O3/c1-11-7-17-16(29-10-21(24,25)30-17)8-13(11)12-5-6-18(26-9-12)27-20(28)19-14(22)3-2-4-15(19)23/h2-9H,10H2,1H3,(H,26,27,28)
InChIKeyCHRCARSUXNERLK-UHFFFAOYSA-N
XLogP4.95
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.35
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,2-difluoro-7-methyl-3H-1,4-benzodioxin-6-yl)-2-pyridinyl]-2,6-difluorobenzamide?
The IUPAC name of N-[5-(2,2-difluoro-7-methyl-3H-1,4-benzodioxin-6-yl)-2-pyridinyl]-2,6-difluorobenzamide (CID 58486891) is N-[5-(2,2-difluoro-7-methyl-3H-1,4-benzodioxin-6-yl)-2-pyridinyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[5-(2,2-difluoro-7-methyl-3H-1,4-benzodioxin-6-yl)-2-pyridinyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[5-(2,2-difluoro-7-methyl-3H-1,4-benzodioxin-6-yl)-2-pyridinyl]-2,6-difluorobenzamide is Cc1cc2c(cc1-c1ccc(NC(=O)c3c(F)cccc3F)nc1)OCC(F)(F)O2.
What is the InChIKey of N-[5-(2,2-difluoro-7-methyl-3H-1,4-benzodioxin-6-yl)-2-pyridinyl]-2,6-difluorobenzamide?
The InChIKey is CHRCARSUXNERLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4N2O3/c1-11-7-17-16(29-10-21(24,25)30-17)8-13(11)12-5-6-18(26-9-12)27-20(28)19-14(22)3-2-4-15(19)23/h2-9H,10H2,1H3,(H,26,27,28).
What are the key properties of N-[5-(2,2-difluoro-7-methyl-3H-1,4-benzodioxin-6-yl)-2-pyridinyl]-2,6-difluorobenzamide?
N-[5-(2,2-difluoro-7-methyl-3H-1,4-benzodioxin-6-yl)-2-pyridinyl]-2,6-difluorobenzamide has a molecular weight of 418.35 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,2-difluoro-7-methyl-3H-1,4-benzodioxin-6-yl)-2-pyridinyl]-2,6-difluorobenzamide is sourced from PubChem (CID 58486891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).