2-fluoro-N-(1-hydroxypyridin-1-ium-4-yl)-4-(trifluoromethoxy)-6-[4-(trifluoromethoxy)phenoxy]benzamide

C20H12F7N2O5+ — CID 170242253

IUPAC2-fluoro-N-(1-hydroxypyridin-1-ium-4-yl)-4-(trifluoromethoxy)-6-[4-(trifluoromethoxy)phenoxy]benzamide
SMILESO=C(Nc1cc[n+](O)cc1)c1c(F)cc(OC(F)(F)F)cc1Oc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H11F7N2O5/c21-15-9-14(34-20(25,26)27)10-16(17(15)18(30)28-11-5-7-29(31)8-6-11)32-12-1-3-13(4-2-12)33-19(22,23)24/h1-10,31H/p+1
InChIKeyVFSFPMFFAIYFGW-UHFFFAOYSA-O
MW493.31 g/mol
LogP5.19
Rot. Bonds6

About 2-fluoro-N-(1-hydroxypyridin-1-ium-4-yl)-4-(trifluoromethoxy)-6-[4-(trifluoromethoxy)phenoxy]benzamide

2-fluoro-N-(1-hydroxypyridin-1-ium-4-yl)-4-(trifluoromethoxy)-6-[4-(trifluoromethoxy)phenoxy]benzamide (PubChem CID 170242253) has the molecular formula C20H12F7N2O5+ and a molecular weight of 493.31 g/mol. Its IUPAC name is 2-fluoro-N-(1-hydroxypyridin-1-ium-4-yl)-4-(trifluoromethoxy)-6-[4-(trifluoromethoxy)phenoxy]benzamide.

Molecular Properties

Compound Name2-fluoro-N-(1-hydroxypyridin-1-ium-4-yl)-4-(trifluoromethoxy)-6-[4-(trifluoromethoxy)phenoxy]benzamide
PubChem CID170242253
Molecular FormulaC20H12F7N2O5+
Molecular Weight493.31 g/mol
Exact Mass493.06
IUPAC Name2-fluoro-N-(1-hydroxypyridin-1-ium-4-yl)-4-(trifluoromethoxy)-6-[4-(trifluoromethoxy)phenoxy]benzamide
SMILESO=C(Nc1cc[n+](O)cc1)c1c(F)cc(OC(F)(F)F)cc1Oc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H11F7N2O5/c21-15-9-14(34-20(25,26)27)10-16(17(15)18(30)28-11-5-7-29(31)8-6-11)32-12-1-3-13(4-2-12)33-19(22,23)24/h1-10,31H/p+1
InChIKeyVFSFPMFFAIYFGW-UHFFFAOYSA-O
XLogP5.19
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.31
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(cyclopropylmethyl)-2-fluoro-N-(1-oxidopyridin-1-ium-3-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide
CID 167320531
N-(3-carbamoyl-4-fluorophenyl)-2,3-difluoro-6-[4-(trifluoromethoxy)phenoxy]benzamide
CID 137406357
5-[[2-fluoro-6-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-4-(trifluoromethoxy)benzoyl]amino]pyridine-2-carboxamide
CID 137406441
1-N,2-N,3-N-tris[4-(trifluoromethoxy)phenyl]benzene-1,2,3-tricarboxamide
CID 142144730
N-(4-carbamoylphenyl)-2-fluoro-6-[4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzamide
CID 137410942
N-(4-carbamoyl-3-fluorophenyl)-2-fluoro-6-[4-(trifluoromethoxy)phenoxy]-3-(trifluoromethyl)benzamide
CID 137406529
methyl 5-[[2,4-difluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]benzoyl]amino]pyridine-2-carboxylate
CID 154984490
2-chloro-4-fluoro-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 26643241
2-amino-4-fluoro-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 118582181
4-[2-(dimethylamino)ethoxy]-2-fluoro-3-methyl-N-(1-oxidopyridin-1-ium-3-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide
CID 170241466
4,5-dichloro-N-(1-oxidopyridin-1-ium-3-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide
CID 167320453
N-[4-(trifluoromethoxy)phenyl]pyridine-4-carboxamide
CID 2711308

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(1-hydroxypyridin-1-ium-4-yl)-4-(trifluoromethoxy)-6-[4-(trifluoromethoxy)phenoxy]benzamide?
The IUPAC name of 2-fluoro-N-(1-hydroxypyridin-1-ium-4-yl)-4-(trifluoromethoxy)-6-[4-(trifluoromethoxy)phenoxy]benzamide (CID 170242253) is 2-fluoro-N-(1-hydroxypyridin-1-ium-4-yl)-4-(trifluoromethoxy)-6-[4-(trifluoromethoxy)phenoxy]benzamide.
What is the SMILES notation for 2-fluoro-N-(1-hydroxypyridin-1-ium-4-yl)-4-(trifluoromethoxy)-6-[4-(trifluoromethoxy)phenoxy]benzamide?
The canonical SMILES for 2-fluoro-N-(1-hydroxypyridin-1-ium-4-yl)-4-(trifluoromethoxy)-6-[4-(trifluoromethoxy)phenoxy]benzamide is O=C(Nc1cc[n+](O)cc1)c1c(F)cc(OC(F)(F)F)cc1Oc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-fluoro-N-(1-hydroxypyridin-1-ium-4-yl)-4-(trifluoromethoxy)-6-[4-(trifluoromethoxy)phenoxy]benzamide?
The InChIKey is VFSFPMFFAIYFGW-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H11F7N2O5/c21-15-9-14(34-20(25,26)27)10-16(17(15)18(30)28-11-5-7-29(31)8-6-11)32-12-1-3-13(4-2-12)33-19(22,23)24/h1-10,31H/p+1.
What are the key properties of 2-fluoro-N-(1-hydroxypyridin-1-ium-4-yl)-4-(trifluoromethoxy)-6-[4-(trifluoromethoxy)phenoxy]benzamide?
2-fluoro-N-(1-hydroxypyridin-1-ium-4-yl)-4-(trifluoromethoxy)-6-[4-(trifluoromethoxy)phenoxy]benzamide has a molecular weight of 493.31 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(1-hydroxypyridin-1-ium-4-yl)-4-(trifluoromethoxy)-6-[4-(trifluoromethoxy)phenoxy]benzamide is sourced from PubChem (CID 170242253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).