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

C19H9Cl2F3N2O3 — CID 54576239

IUPAC2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-fluorobenzamide
SMILESO=C(Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)c1cccc(F)c1Cl
InChIInChI=1S/C19H9Cl2F3N2O3/c20-12-7-15-14(28-19(23,24)29-15)6-11(12)9-4-5-16(25-8-9)26-18(27)10-2-1-3-13(22)17(10)21/h1-8H,(H,25,26,27)
InChIKeyOSHUIBTWJYAJSP-UHFFFAOYSA-N
MW441.19 g/mol
LogP5.77
Rot. Bonds3

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

2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-fluorobenzamide (PubChem CID 54576239) has the molecular formula C19H9Cl2F3N2O3 and a molecular weight of 441.19 g/mol. Its IUPAC name is 2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-fluorobenzamide
PubChem CID54576239
Molecular FormulaC19H9Cl2F3N2O3
Molecular Weight441.19 g/mol
Exact Mass439.99
IUPAC Name2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-fluorobenzamide
SMILESO=C(Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)c1cccc(F)c1Cl
InChIInChI=1S/C19H9Cl2F3N2O3/c20-12-7-15-14(28-19(23,24)29-15)6-11(12)9-4-5-16(25-8-9)26-18(27)10-2-1-3-13(22)17(10)21/h1-8H,(H,25,26,27)
InChIKeyOSHUIBTWJYAJSP-UHFFFAOYSA-N
XLogP5.77
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.19
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-fluorobenzamide?
The IUPAC name of 2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-fluorobenzamide (CID 54576239) is 2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-fluorobenzamide is O=C(Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)c1cccc(F)c1Cl.
What is the InChIKey of 2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-fluorobenzamide?
The InChIKey is OSHUIBTWJYAJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9Cl2F3N2O3/c20-12-7-15-14(28-19(23,24)29-15)6-11(12)9-4-5-16(25-8-9)26-18(27)10-2-1-3-13(22)17(10)21/h1-8H,(H,25,26,27).
What are the key properties of 2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-fluorobenzamide?
2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-fluorobenzamide has a molecular weight of 441.19 g/mol, XLogP of 5.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-fluorobenzamide is sourced from PubChem (CID 54576239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).