2-(4-chloro-2-methylphenoxy)-N-(1-methyl-2-oxo-5-pyridin-4-yl-3-pyridinyl)acetamide;2,2,2-trifluoroacetic acid

C22H19ClF3N3O5 — CID 117074284

IUPAC2-(4-chloro-2-methylphenoxy)-N-(1-methyl-2-oxo-5-pyridin-4-yl-3-pyridinyl)acetamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(Cl)ccc1OCC(=O)Nc1cc(-c2ccncc2)cn(C)c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C20H18ClN3O3.C2HF3O2/c1-13-9-16(21)3-4-18(13)27-12-19(25)23-17-10-15(11-24(2)20(17)26)14-5-7-22-8-6-14;3-2(4,5)1(6)7/h3-11H,12H2,1-2H3,(H,23,25);(H,6,7)
InChIKeyLZPVJDAOJGXENJ-UHFFFAOYSA-N
MW497.86 g/mol
LogP4.06
Rot. Bonds5

About 2-(4-chloro-2-methylphenoxy)-N-(1-methyl-2-oxo-5-pyridin-4-yl-3-pyridinyl)acetamide;2,2,2-trifluoroacetic acid

2-(4-chloro-2-methylphenoxy)-N-(1-methyl-2-oxo-5-pyridin-4-yl-3-pyridinyl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 117074284) has the molecular formula C22H19ClF3N3O5 and a molecular weight of 497.86 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)-N-(1-methyl-2-oxo-5-pyridin-4-yl-3-pyridinyl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenoxy)-N-(1-methyl-2-oxo-5-pyridin-4-yl-3-pyridinyl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID117074284
Molecular FormulaC22H19ClF3N3O5
Molecular Weight497.86 g/mol
Exact Mass497.10
IUPAC Name2-(4-chloro-2-methylphenoxy)-N-(1-methyl-2-oxo-5-pyridin-4-yl-3-pyridinyl)acetamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(Cl)ccc1OCC(=O)Nc1cc(-c2ccncc2)cn(C)c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C20H18ClN3O3.C2HF3O2/c1-13-9-16(21)3-4-18(13)27-12-19(25)23-17-10-15(11-24(2)20(17)26)14-5-7-22-8-6-14;3-2(4,5)1(6)7/h3-11H,12H2,1-2H3,(H,23,25);(H,6,7)
InChIKeyLZPVJDAOJGXENJ-UHFFFAOYSA-N
XLogP4.06
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.86
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-(1-methyl-2-oxo-5-pyridin-4-yl-3-pyridinyl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-(1-methyl-2-oxo-5-pyridin-4-yl-3-pyridinyl)acetamide;2,2,2-trifluoroacetic acid (CID 117074284) is 2-(4-chloro-2-methylphenoxy)-N-(1-methyl-2-oxo-5-pyridin-4-yl-3-pyridinyl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(4-chloro-2-methylphenoxy)-N-(1-methyl-2-oxo-5-pyridin-4-yl-3-pyridinyl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(4-chloro-2-methylphenoxy)-N-(1-methyl-2-oxo-5-pyridin-4-yl-3-pyridinyl)acetamide;2,2,2-trifluoroacetic acid is Cc1cc(Cl)ccc1OCC(=O)Nc1cc(-c2ccncc2)cn(C)c1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(4-chloro-2-methylphenoxy)-N-(1-methyl-2-oxo-5-pyridin-4-yl-3-pyridinyl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is LZPVJDAOJGXENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3.C2HF3O2/c1-13-9-16(21)3-4-18(13)27-12-19(25)23-17-10-15(11-24(2)20(17)26)14-5-7-22-8-6-14;3-2(4,5)1(6)7/h3-11H,12H2,1-2H3,(H,23,25);(H,6,7).
What are the key properties of 2-(4-chloro-2-methylphenoxy)-N-(1-methyl-2-oxo-5-pyridin-4-yl-3-pyridinyl)acetamide;2,2,2-trifluoroacetic acid?
2-(4-chloro-2-methylphenoxy)-N-(1-methyl-2-oxo-5-pyridin-4-yl-3-pyridinyl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 497.86 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenoxy)-N-(1-methyl-2-oxo-5-pyridin-4-yl-3-pyridinyl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117074284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).