4-(difluoromethoxy)-N-[[1-[2-(4-fluoroanilino)-2-oxoethyl]pyridin-1-ium-3-yl]methyl]benzamide chloride

C22H19ClF3N3O3 — CID 15945079

IUPAC4-(difluoromethoxy)-N-[[1-[2-(4-fluoroanilino)-2-oxoethyl]pyridin-1-ium-3-yl]methyl]benzamide chloride
SMILESO=C(C[n+]1cccc(CNC(=O)c2ccc(OC(F)F)cc2)c1)Nc1ccc(F)cc1.[Cl-]
InChIInChI=1S/C22H18F3N3O3.ClH/c23-17-5-7-18(8-6-17)27-20(29)14-28-11-1-2-15(13-28)12-26-21(30)16-3-9-19(10-4-16)31-22(24)25;/h1-11,13,22H,12,14H2,(H-,26,27,29,30);1H
InChIKeyDISPOJATJGEQKW-UHFFFAOYSA-N
MW465.86 g/mol
LogP0.29
Rot. Bonds8

About 4-(difluoromethoxy)-N-[[1-[2-(4-fluoroanilino)-2-oxoethyl]pyridin-1-ium-3-yl]methyl]benzamide chloride

4-(difluoromethoxy)-N-[[1-[2-(4-fluoroanilino)-2-oxoethyl]pyridin-1-ium-3-yl]methyl]benzamide chloride (PubChem CID 15945079) has the molecular formula C22H19ClF3N3O3 and a molecular weight of 465.86 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[[1-[2-(4-fluoroanilino)-2-oxoethyl]pyridin-1-ium-3-yl]methyl]benzamide chloride.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-[[1-[2-(4-fluoroanilino)-2-oxoethyl]pyridin-1-ium-3-yl]methyl]benzamide chloride
PubChem CID15945079
Molecular FormulaC22H19ClF3N3O3
Molecular Weight465.86 g/mol
Exact Mass465.11
IUPAC Name4-(difluoromethoxy)-N-[[1-[2-(4-fluoroanilino)-2-oxoethyl]pyridin-1-ium-3-yl]methyl]benzamide chloride
SMILESO=C(C[n+]1cccc(CNC(=O)c2ccc(OC(F)F)cc2)c1)Nc1ccc(F)cc1.[Cl-]
InChIInChI=1S/C22H18F3N3O3.ClH/c23-17-5-7-18(8-6-17)27-20(29)14-28-11-1-2-15(13-28)12-26-21(30)16-3-9-19(10-4-16)31-22(24)25;/h1-11,13,22H,12,14H2,(H-,26,27,29,30);1H
InChIKeyDISPOJATJGEQKW-UHFFFAOYSA-N
XLogP0.29
TPSA71.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.86
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[[1-[2-(4-fluoroanilino)-2-oxoethyl]pyridin-1-ium-3-yl]methyl]benzamide chloride?
The IUPAC name of 4-(difluoromethoxy)-N-[[1-[2-(4-fluoroanilino)-2-oxoethyl]pyridin-1-ium-3-yl]methyl]benzamide chloride (CID 15945079) is 4-(difluoromethoxy)-N-[[1-[2-(4-fluoroanilino)-2-oxoethyl]pyridin-1-ium-3-yl]methyl]benzamide chloride.
What is the SMILES notation for 4-(difluoromethoxy)-N-[[1-[2-(4-fluoroanilino)-2-oxoethyl]pyridin-1-ium-3-yl]methyl]benzamide chloride?
The canonical SMILES for 4-(difluoromethoxy)-N-[[1-[2-(4-fluoroanilino)-2-oxoethyl]pyridin-1-ium-3-yl]methyl]benzamide chloride is O=C(C[n+]1cccc(CNC(=O)c2ccc(OC(F)F)cc2)c1)Nc1ccc(F)cc1.[Cl-].
What is the InChIKey of 4-(difluoromethoxy)-N-[[1-[2-(4-fluoroanilino)-2-oxoethyl]pyridin-1-ium-3-yl]methyl]benzamide chloride?
The InChIKey is DISPOJATJGEQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O3.ClH/c23-17-5-7-18(8-6-17)27-20(29)14-28-11-1-2-15(13-28)12-26-21(30)16-3-9-19(10-4-16)31-22(24)25;/h1-11,13,22H,12,14H2,(H-,26,27,29,30);1H.
What are the key properties of 4-(difluoromethoxy)-N-[[1-[2-(4-fluoroanilino)-2-oxoethyl]pyridin-1-ium-3-yl]methyl]benzamide chloride?
4-(difluoromethoxy)-N-[[1-[2-(4-fluoroanilino)-2-oxoethyl]pyridin-1-ium-3-yl]methyl]benzamide chloride has a molecular weight of 465.86 g/mol, XLogP of 0.29, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-N-[[1-[2-(4-fluoroanilino)-2-oxoethyl]pyridin-1-ium-3-yl]methyl]benzamide chloride is sourced from PubChem (CID 15945079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).