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

C20H11ClF4N2O3 — CID 58487248

IUPACN-[5-(6-chloro-2,2-difluoro-3H-1,4-benzodioxin-7-yl)-2-pyridinyl]-2,6-difluorobenzamide
SMILESO=C(Nc1ccc(-c2cc3c(cc2Cl)OCC(F)(F)O3)cn1)c1c(F)cccc1F
InChIInChI=1S/C20H11ClF4N2O3/c21-12-7-15-16(30-20(24,25)9-29-15)6-11(12)10-4-5-17(26-8-10)27-19(28)18-13(22)2-1-3-14(18)23/h1-8H,9H2,(H,26,27,28)
InChIKeyJRCLTTLTFNJKDJ-UHFFFAOYSA-N
MW438.76 g/mol
LogP5.30
Rot. Bonds3

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

N-[5-(6-chloro-2,2-difluoro-3H-1,4-benzodioxin-7-yl)-2-pyridinyl]-2,6-difluorobenzamide (PubChem CID 58487248) has the molecular formula C20H11ClF4N2O3 and a molecular weight of 438.76 g/mol. Its IUPAC name is N-[5-(6-chloro-2,2-difluoro-3H-1,4-benzodioxin-7-yl)-2-pyridinyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[5-(6-chloro-2,2-difluoro-3H-1,4-benzodioxin-7-yl)-2-pyridinyl]-2,6-difluorobenzamide
PubChem CID58487248
Molecular FormulaC20H11ClF4N2O3
Molecular Weight438.76 g/mol
Exact Mass438.04
IUPAC NameN-[5-(6-chloro-2,2-difluoro-3H-1,4-benzodioxin-7-yl)-2-pyridinyl]-2,6-difluorobenzamide
SMILESO=C(Nc1ccc(-c2cc3c(cc2Cl)OCC(F)(F)O3)cn1)c1c(F)cccc1F
InChIInChI=1S/C20H11ClF4N2O3/c21-12-7-15-16(30-20(24,25)9-29-15)6-11(12)10-4-5-17(26-8-10)27-19(28)18-13(22)2-1-3-14(18)23/h1-8H,9H2,(H,26,27,28)
InChIKeyJRCLTTLTFNJKDJ-UHFFFAOYSA-N
XLogP5.30
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.76
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-(6-chloro-2,2-difluoro-3H-1,4-benzodioxin-7-yl)-2-pyridinyl]-2,6-difluorobenzamide?
The IUPAC name of N-[5-(6-chloro-2,2-difluoro-3H-1,4-benzodioxin-7-yl)-2-pyridinyl]-2,6-difluorobenzamide (CID 58487248) is N-[5-(6-chloro-2,2-difluoro-3H-1,4-benzodioxin-7-yl)-2-pyridinyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[5-(6-chloro-2,2-difluoro-3H-1,4-benzodioxin-7-yl)-2-pyridinyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[5-(6-chloro-2,2-difluoro-3H-1,4-benzodioxin-7-yl)-2-pyridinyl]-2,6-difluorobenzamide is O=C(Nc1ccc(-c2cc3c(cc2Cl)OCC(F)(F)O3)cn1)c1c(F)cccc1F.
What is the InChIKey of N-[5-(6-chloro-2,2-difluoro-3H-1,4-benzodioxin-7-yl)-2-pyridinyl]-2,6-difluorobenzamide?
The InChIKey is JRCLTTLTFNJKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClF4N2O3/c21-12-7-15-16(30-20(24,25)9-29-15)6-11(12)10-4-5-17(26-8-10)27-19(28)18-13(22)2-1-3-14(18)23/h1-8H,9H2,(H,26,27,28).
What are the key properties of N-[5-(6-chloro-2,2-difluoro-3H-1,4-benzodioxin-7-yl)-2-pyridinyl]-2,6-difluorobenzamide?
N-[5-(6-chloro-2,2-difluoro-3H-1,4-benzodioxin-7-yl)-2-pyridinyl]-2,6-difluorobenzamide has a molecular weight of 438.76 g/mol, XLogP of 5.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(6-chloro-2,2-difluoro-3H-1,4-benzodioxin-7-yl)-2-pyridinyl]-2,6-difluorobenzamide is sourced from PubChem (CID 58487248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).