4-fluoro-2-(trifluoromethyl)benzamide;6-phenoxypyridine-3-sulfonic acid

C19H14F4N2O5S — CID 87659996

IUPAC4-fluoro-2-(trifluoromethyl)benzamide;6-phenoxypyridine-3-sulfonic acid
SMILESNC(=O)c1ccc(F)cc1C(F)(F)F.O=S(=O)(O)c1ccc(Oc2ccccc2)nc1
InChIInChI=1S/C11H9NO4S.C8H5F4NO/c13-17(14,15)10-6-7-11(12-8-10)16-9-4-2-1-3-5-9;9-4-1-2-5(7(13)14)6(3-4)8(10,11)12/h1-8H,(H,13,14,15);1-3H,(H2,13,14)
InChIKeyCEGVIUHFIQQRQD-UHFFFAOYSA-N
MW458.39 g/mol
LogP4.06
Rot. Bonds4

About 4-fluoro-2-(trifluoromethyl)benzamide;6-phenoxypyridine-3-sulfonic acid

4-fluoro-2-(trifluoromethyl)benzamide;6-phenoxypyridine-3-sulfonic acid (PubChem CID 87659996) has the molecular formula C19H14F4N2O5S and a molecular weight of 458.39 g/mol. Its IUPAC name is 4-fluoro-2-(trifluoromethyl)benzamide;6-phenoxypyridine-3-sulfonic acid.

Molecular Properties

Compound Name4-fluoro-2-(trifluoromethyl)benzamide;6-phenoxypyridine-3-sulfonic acid
PubChem CID87659996
Molecular FormulaC19H14F4N2O5S
Molecular Weight458.39 g/mol
Exact Mass458.06
IUPAC Name4-fluoro-2-(trifluoromethyl)benzamide;6-phenoxypyridine-3-sulfonic acid
SMILESNC(=O)c1ccc(F)cc1C(F)(F)F.O=S(=O)(O)c1ccc(Oc2ccccc2)nc1
InChIInChI=1S/C11H9NO4S.C8H5F4NO/c13-17(14,15)10-6-7-11(12-8-10)16-9-4-2-1-3-5-9;9-4-1-2-5(7(13)14)6(3-4)8(10,11)12/h1-8H,(H,13,14,15);1-3H,(H2,13,14)
InChIKeyCEGVIUHFIQQRQD-UHFFFAOYSA-N
XLogP4.06
TPSA119.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-fluoro-2-(trifluoromethyl)benzamide;6-phenoxypyridine-3-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-4-fluorobenzamide;6-phenoxypyridine-3-sulfonic acid
CID 87659715
2,4-dichlorobenzamide;6-phenoxypyridine-3-sulfonic acid
CID 87659609
4-Fluoro-2-(trifluoromethyl)benzoic acid, sodium salt
CID 178187701
6-(4-carbamoyl-3-fluorophenoxy)pyridine-3-sulfonyl chloride
CID 115928135
2-chloro-4-fluorobenzamide;6-(4-phenylpiperazin-1-yl)pyridine-3-sulfonic acid
CID 87306082
4-(2-hydroxyphenoxy)-2-(trifluoromethyl)benzamide
CID 60869523
4-(dimethylsulfamoyl)-2-(trifluoromethyl)benzamide
CID 54168288
4-fluoro-N-[[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]sulfonyl]-2-(trifluoromethyl)benzamide
CID 24956239
2-fluoro-4-[(5-fluoro-2-pyridinyl)oxy]benzoic acid
CID 107677466
4-(2-iodophenoxy)-2-(trifluoromethyl)benzamide
CID 61400707
2-chloro-4-fluorobenzamide;6-pyrrolidin-1-ylpyridine-3-sulfonic acid
CID 87658965
4-(3-hydroxyphenoxy)-2-(trifluoromethyl)benzamide
CID 60869148

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(trifluoromethyl)benzamide;6-phenoxypyridine-3-sulfonic acid?
The IUPAC name of 4-fluoro-2-(trifluoromethyl)benzamide;6-phenoxypyridine-3-sulfonic acid (CID 87659996) is 4-fluoro-2-(trifluoromethyl)benzamide;6-phenoxypyridine-3-sulfonic acid.
What is the SMILES notation for 4-fluoro-2-(trifluoromethyl)benzamide;6-phenoxypyridine-3-sulfonic acid?
The canonical SMILES for 4-fluoro-2-(trifluoromethyl)benzamide;6-phenoxypyridine-3-sulfonic acid is NC(=O)c1ccc(F)cc1C(F)(F)F.O=S(=O)(O)c1ccc(Oc2ccccc2)nc1.
What is the InChIKey of 4-fluoro-2-(trifluoromethyl)benzamide;6-phenoxypyridine-3-sulfonic acid?
The InChIKey is CEGVIUHFIQQRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4S.C8H5F4NO/c13-17(14,15)10-6-7-11(12-8-10)16-9-4-2-1-3-5-9;9-4-1-2-5(7(13)14)6(3-4)8(10,11)12/h1-8H,(H,13,14,15);1-3H,(H2,13,14).
What are the key properties of 4-fluoro-2-(trifluoromethyl)benzamide;6-phenoxypyridine-3-sulfonic acid?
4-fluoro-2-(trifluoromethyl)benzamide;6-phenoxypyridine-3-sulfonic acid has a molecular weight of 458.39 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(trifluoromethyl)benzamide;6-phenoxypyridine-3-sulfonic acid is sourced from PubChem (CID 87659996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).