N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2,6-difluorobenzamide

C19H9ClF4N2O3 — CID 54579087

IUPACN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2,6-difluorobenzamide
SMILESO=C(Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)c1c(F)cccc1F
InChIInChI=1S/C19H9ClF4N2O3/c20-11-7-15-14(28-19(23,24)29-15)6-10(11)9-4-5-16(25-8-9)26-18(27)17-12(21)2-1-3-13(17)22/h1-8H,(H,25,26,27)
InChIKeySAKVHMUVHKOVRU-UHFFFAOYSA-N
MW424.74 g/mol
LogP5.25
Rot. Bonds3

About N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2,6-difluorobenzamide

N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2,6-difluorobenzamide (PubChem CID 54579087) has the molecular formula C19H9ClF4N2O3 and a molecular weight of 424.74 g/mol. Its IUPAC name is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2,6-difluorobenzamide
PubChem CID54579087
Molecular FormulaC19H9ClF4N2O3
Molecular Weight424.74 g/mol
Exact Mass424.02
IUPAC NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2,6-difluorobenzamide
SMILESO=C(Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)c1c(F)cccc1F
InChIInChI=1S/C19H9ClF4N2O3/c20-11-7-15-14(28-19(23,24)29-15)6-10(11)9-4-5-16(25-8-9)26-18(27)17-12(21)2-1-3-13(17)22/h1-8H,(H,25,26,27)
InChIKeySAKVHMUVHKOVRU-UHFFFAOYSA-N
XLogP5.25
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.74
LogP ≤ 55.25
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-1,3-benzodioxol-5-yl)-2-pyridinyl]-2,6-difluorobenzamide?
The IUPAC name of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2,6-difluorobenzamide (CID 54579087) is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2,6-difluorobenzamide is O=C(Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)c1c(F)cccc1F.
What is the InChIKey of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2,6-difluorobenzamide?
The InChIKey is SAKVHMUVHKOVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9ClF4N2O3/c20-11-7-15-14(28-19(23,24)29-15)6-10(11)9-4-5-16(25-8-9)26-18(27)17-12(21)2-1-3-13(17)22/h1-8H,(H,25,26,27).
What are the key properties of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2,6-difluorobenzamide?
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2,6-difluorobenzamide has a molecular weight of 424.74 g/mol, XLogP of 5.25, 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-1,3-benzodioxol-5-yl)-2-pyridinyl]-2,6-difluorobenzamide is sourced from PubChem (CID 54579087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).