2-chloro-N-[5-(2,2,3,3-tetrafluoro-7-methyl-1,4-benzodioxin-6-yl)-2-pyridinyl]benzamide

C21H13ClF4N2O3 — CID 58487385

IUPAC2-chloro-N-[5-(2,2,3,3-tetrafluoro-7-methyl-1,4-benzodioxin-6-yl)-2-pyridinyl]benzamide
SMILESCc1cc2c(cc1-c1ccc(NC(=O)c3ccccc3Cl)nc1)OC(F)(F)C(F)(F)O2
InChIInChI=1S/C21H13ClF4N2O3/c1-11-8-16-17(31-21(25,26)20(23,24)30-16)9-14(11)12-6-7-18(27-10-12)28-19(29)13-4-2-3-5-15(13)22/h2-10H,1H3,(H,27,28,29)
InChIKeyIHXJHVKDWPIUTB-UHFFFAOYSA-N
MW452.79 g/mol
LogP5.92
Rot. Bonds3

About 2-chloro-N-[5-(2,2,3,3-tetrafluoro-7-methyl-1,4-benzodioxin-6-yl)-2-pyridinyl]benzamide

2-chloro-N-[5-(2,2,3,3-tetrafluoro-7-methyl-1,4-benzodioxin-6-yl)-2-pyridinyl]benzamide (PubChem CID 58487385) has the molecular formula C21H13ClF4N2O3 and a molecular weight of 452.79 g/mol. Its IUPAC name is 2-chloro-N-[5-(2,2,3,3-tetrafluoro-7-methyl-1,4-benzodioxin-6-yl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[5-(2,2,3,3-tetrafluoro-7-methyl-1,4-benzodioxin-6-yl)-2-pyridinyl]benzamide
PubChem CID58487385
Molecular FormulaC21H13ClF4N2O3
Molecular Weight452.79 g/mol
Exact Mass452.06
IUPAC Name2-chloro-N-[5-(2,2,3,3-tetrafluoro-7-methyl-1,4-benzodioxin-6-yl)-2-pyridinyl]benzamide
SMILESCc1cc2c(cc1-c1ccc(NC(=O)c3ccccc3Cl)nc1)OC(F)(F)C(F)(F)O2
InChIInChI=1S/C21H13ClF4N2O3/c1-11-8-16-17(31-21(25,26)20(23,24)30-16)9-14(11)12-6-7-18(27-10-12)28-19(29)13-4-2-3-5-15(13)22/h2-10H,1H3,(H,27,28,29)
InChIKeyIHXJHVKDWPIUTB-UHFFFAOYSA-N
XLogP5.92
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.79
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-(2,2,3,3-tetrafluoro-7-methyl-1,4-benzodioxin-6-yl)-2-pyridinyl]benzamide?
The IUPAC name of 2-chloro-N-[5-(2,2,3,3-tetrafluoro-7-methyl-1,4-benzodioxin-6-yl)-2-pyridinyl]benzamide (CID 58487385) is 2-chloro-N-[5-(2,2,3,3-tetrafluoro-7-methyl-1,4-benzodioxin-6-yl)-2-pyridinyl]benzamide.
What is the SMILES notation for 2-chloro-N-[5-(2,2,3,3-tetrafluoro-7-methyl-1,4-benzodioxin-6-yl)-2-pyridinyl]benzamide?
The canonical SMILES for 2-chloro-N-[5-(2,2,3,3-tetrafluoro-7-methyl-1,4-benzodioxin-6-yl)-2-pyridinyl]benzamide is Cc1cc2c(cc1-c1ccc(NC(=O)c3ccccc3Cl)nc1)OC(F)(F)C(F)(F)O2.
What is the InChIKey of 2-chloro-N-[5-(2,2,3,3-tetrafluoro-7-methyl-1,4-benzodioxin-6-yl)-2-pyridinyl]benzamide?
The InChIKey is IHXJHVKDWPIUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF4N2O3/c1-11-8-16-17(31-21(25,26)20(23,24)30-16)9-14(11)12-6-7-18(27-10-12)28-19(29)13-4-2-3-5-15(13)22/h2-10H,1H3,(H,27,28,29).
What are the key properties of 2-chloro-N-[5-(2,2,3,3-tetrafluoro-7-methyl-1,4-benzodioxin-6-yl)-2-pyridinyl]benzamide?
2-chloro-N-[5-(2,2,3,3-tetrafluoro-7-methyl-1,4-benzodioxin-6-yl)-2-pyridinyl]benzamide has a molecular weight of 452.79 g/mol, XLogP of 5.92, 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-(2,2,3,3-tetrafluoro-7-methyl-1,4-benzodioxin-6-yl)-2-pyridinyl]benzamide is sourced from PubChem (CID 58487385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).