4-(difluoromethoxy)-N-[(1-phenacylpyridin-1-ium-3-yl)methyl]benzamide chloride

C22H19ClF2N2O3 — CID 2894618

IUPAC4-(difluoromethoxy)-N-[(1-phenacylpyridin-1-ium-3-yl)methyl]benzamide chloride
SMILESO=C(C[n+]1cccc(CNC(=O)c2ccc(OC(F)F)cc2)c1)c1ccccc1.[Cl-]
InChIInChI=1S/C22H18F2N2O3.ClH/c23-22(24)29-19-10-8-18(9-11-19)21(28)25-13-16-5-4-12-26(14-16)15-20(27)17-6-2-1-3-7-17;/h1-12,14,22H,13,15H2;1H
InChIKeyDLUBVSKQBPGTFH-UHFFFAOYSA-N
MW432.85 g/mol
LogP0.39
Rot. Bonds8

About 4-(difluoromethoxy)-N-[(1-phenacylpyridin-1-ium-3-yl)methyl]benzamide chloride

4-(difluoromethoxy)-N-[(1-phenacylpyridin-1-ium-3-yl)methyl]benzamide chloride (PubChem CID 2894618) has the molecular formula C22H19ClF2N2O3 and a molecular weight of 432.85 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[(1-phenacylpyridin-1-ium-3-yl)methyl]benzamide chloride.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-[(1-phenacylpyridin-1-ium-3-yl)methyl]benzamide chloride
PubChem CID2894618
Molecular FormulaC22H19ClF2N2O3
Molecular Weight432.85 g/mol
Exact Mass432.11
IUPAC Name4-(difluoromethoxy)-N-[(1-phenacylpyridin-1-ium-3-yl)methyl]benzamide chloride
SMILESO=C(C[n+]1cccc(CNC(=O)c2ccc(OC(F)F)cc2)c1)c1ccccc1.[Cl-]
InChIInChI=1S/C22H18F2N2O3.ClH/c23-22(24)29-19-10-8-18(9-11-19)21(28)25-13-16-5-4-12-26(14-16)15-20(27)17-6-2-1-3-7-17;/h1-12,14,22H,13,15H2;1H
InChIKeyDLUBVSKQBPGTFH-UHFFFAOYSA-N
XLogP0.39
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.85
LogP ≤ 50.39
H-Bond Donors ≤ 51
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-phenacylpyridin-1-ium-3-yl)methyl]benzamide chloride?
The IUPAC name of 4-(difluoromethoxy)-N-[(1-phenacylpyridin-1-ium-3-yl)methyl]benzamide chloride (CID 2894618) is 4-(difluoromethoxy)-N-[(1-phenacylpyridin-1-ium-3-yl)methyl]benzamide chloride.
What is the SMILES notation for 4-(difluoromethoxy)-N-[(1-phenacylpyridin-1-ium-3-yl)methyl]benzamide chloride?
The canonical SMILES for 4-(difluoromethoxy)-N-[(1-phenacylpyridin-1-ium-3-yl)methyl]benzamide chloride is O=C(C[n+]1cccc(CNC(=O)c2ccc(OC(F)F)cc2)c1)c1ccccc1.[Cl-].
What is the InChIKey of 4-(difluoromethoxy)-N-[(1-phenacylpyridin-1-ium-3-yl)methyl]benzamide chloride?
The InChIKey is DLUBVSKQBPGTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N2O3.ClH/c23-22(24)29-19-10-8-18(9-11-19)21(28)25-13-16-5-4-12-26(14-16)15-20(27)17-6-2-1-3-7-17;/h1-12,14,22H,13,15H2;1H.
What are the key properties of 4-(difluoromethoxy)-N-[(1-phenacylpyridin-1-ium-3-yl)methyl]benzamide chloride?
4-(difluoromethoxy)-N-[(1-phenacylpyridin-1-ium-3-yl)methyl]benzamide chloride has a molecular weight of 432.85 g/mol, XLogP of 0.39, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-N-[(1-phenacylpyridin-1-ium-3-yl)methyl]benzamide chloride is sourced from PubChem (CID 2894618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).