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

C19H10ClF3N2O3 — CID 54577527

IUPACN-[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)c1
InChIInChI=1S/C19H10ClF3N2O3/c20-14-8-16-15(27-19(22,23)28-16)7-13(14)11-4-5-17(24-9-11)25-18(26)10-2-1-3-12(21)6-10/h1-9H,(H,24,25,26)
InChIKeyXYAZDHSTPAJZHX-UHFFFAOYSA-N
MW406.75 g/mol
LogP5.11
Rot. Bonds3

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

N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-fluorobenzamide (PubChem CID 54577527) has the molecular formula C19H10ClF3N2O3 and a molecular weight of 406.75 g/mol. Its IUPAC name is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-fluorobenzamide
PubChem CID54577527
Molecular FormulaC19H10ClF3N2O3
Molecular Weight406.75 g/mol
Exact Mass406.03
IUPAC NameN-[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)c1
InChIInChI=1S/C19H10ClF3N2O3/c20-14-8-16-15(27-19(22,23)28-16)7-13(14)11-4-5-17(24-9-11)25-18(26)10-2-1-3-12(21)6-10/h1-9H,(H,24,25,26)
InChIKeyXYAZDHSTPAJZHX-UHFFFAOYSA-N
XLogP5.11
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.75
LogP ≤ 55.11
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]-3-fluorobenzamide?
The IUPAC name of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-fluorobenzamide (CID 54577527) is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-fluorobenzamide.
What is the SMILES notation for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-fluorobenzamide?
The canonical SMILES for 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)c1.
What is the InChIKey of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-fluorobenzamide?
The InChIKey is XYAZDHSTPAJZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10ClF3N2O3/c20-14-8-16-15(27-19(22,23)28-16)7-13(14)11-4-5-17(24-9-11)25-18(26)10-2-1-3-12(21)6-10/h1-9H,(H,24,25,26).
What are the key properties of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-fluorobenzamide?
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-3-fluorobenzamide has a molecular weight of 406.75 g/mol, XLogP of 5.11, 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]-3-fluorobenzamide is sourced from PubChem (CID 54577527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).