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

C18H7ClF5N3O3 — CID 54577975

IUPACN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,3,6-trifluorobenzamide
SMILESO=C(Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)c1c(F)ccc(F)c1F
InChIInChI=1S/C18H7ClF5N3O3/c19-8-4-13-12(29-18(23,24)30-13)3-7(8)11-5-26-14(6-25-11)27-17(28)15-9(20)1-2-10(21)16(15)22/h1-6H,(H,26,27,28)
InChIKeyZTIOXGWBAOQJEY-UHFFFAOYSA-N
MW443.72 g/mol
LogP4.79
Rot. Bonds3

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

N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,3,6-trifluorobenzamide (PubChem CID 54577975) has the molecular formula C18H7ClF5N3O3 and a molecular weight of 443.72 g/mol. Its IUPAC name is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,3,6-trifluorobenzamide.

Molecular Properties

Compound NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,3,6-trifluorobenzamide
PubChem CID54577975
Molecular FormulaC18H7ClF5N3O3
Molecular Weight443.72 g/mol
Exact Mass443.01
IUPAC NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,3,6-trifluorobenzamide
SMILESO=C(Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)c1c(F)ccc(F)c1F
InChIInChI=1S/C18H7ClF5N3O3/c19-8-4-13-12(29-18(23,24)30-13)3-7(8)11-5-26-14(6-25-11)27-17(28)15-9(20)1-2-10(21)16(15)22/h1-6H,(H,26,27,28)
InChIKeyZTIOXGWBAOQJEY-UHFFFAOYSA-N
XLogP4.79
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.72
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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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)pyrazin-2-yl]-2,3,6-trifluorobenzamide?
The IUPAC name of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,3,6-trifluorobenzamide (CID 54577975) is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,3,6-trifluorobenzamide.
What is the SMILES notation for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,3,6-trifluorobenzamide?
The canonical SMILES for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,3,6-trifluorobenzamide is O=C(Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)c1c(F)ccc(F)c1F.
What is the InChIKey of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,3,6-trifluorobenzamide?
The InChIKey is ZTIOXGWBAOQJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H7ClF5N3O3/c19-8-4-13-12(29-18(23,24)30-13)3-7(8)11-5-26-14(6-25-11)27-17(28)15-9(20)1-2-10(21)16(15)22/h1-6H,(H,26,27,28).
What are the key properties of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,3,6-trifluorobenzamide?
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,3,6-trifluorobenzamide has a molecular weight of 443.72 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2,3,6-trifluorobenzamide is sourced from PubChem (CID 54577975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).