3-[(dimethylamino)methyl]-N-(2,4-dimethyl-6-oxo-1-pyridinyl)benzamide;2,2,2-trifluoroacetic acid

C19H22F3N3O4 — CID 154888203

IUPAC3-[(dimethylamino)methyl]-N-(2,4-dimethyl-6-oxo-1-pyridinyl)benzamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(C)n(NC(=O)c2cccc(CN(C)C)c2)c(=O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N3O2.C2HF3O2/c1-12-8-13(2)20(16(21)9-12)18-17(22)15-7-5-6-14(10-15)11-19(3)4;3-2(4,5)1(6)7/h5-10H,11H2,1-4H3,(H,18,22);(H,6,7)
InChIKeySXYXOGUPEJZOQX-UHFFFAOYSA-N
MW413.40 g/mol
LogP2.54
Rot. Bonds4

About 3-[(dimethylamino)methyl]-N-(2,4-dimethyl-6-oxo-1-pyridinyl)benzamide;2,2,2-trifluoroacetic acid

3-[(dimethylamino)methyl]-N-(2,4-dimethyl-6-oxo-1-pyridinyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 154888203) has the molecular formula C19H22F3N3O4 and a molecular weight of 413.40 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-N-(2,4-dimethyl-6-oxo-1-pyridinyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-N-(2,4-dimethyl-6-oxo-1-pyridinyl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID154888203
Molecular FormulaC19H22F3N3O4
Molecular Weight413.40 g/mol
Exact Mass413.16
IUPAC Name3-[(dimethylamino)methyl]-N-(2,4-dimethyl-6-oxo-1-pyridinyl)benzamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(C)n(NC(=O)c2cccc(CN(C)C)c2)c(=O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N3O2.C2HF3O2/c1-12-8-13(2)20(16(21)9-12)18-17(22)15-7-5-6-14(10-15)11-19(3)4;3-2(4,5)1(6)7/h5-10H,11H2,1-4H3,(H,18,22);(H,6,7)
InChIKeySXYXOGUPEJZOQX-UHFFFAOYSA-N
XLogP2.54
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-N-(2,4-dimethyl-6-oxo-1-pyridinyl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(dimethylamino)methyl]-N-(2,4-dimethyl-6-oxo-1-pyridinyl)benzamide;2,2,2-trifluoroacetic acid (CID 154888203) is 3-[(dimethylamino)methyl]-N-(2,4-dimethyl-6-oxo-1-pyridinyl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(dimethylamino)methyl]-N-(2,4-dimethyl-6-oxo-1-pyridinyl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(dimethylamino)methyl]-N-(2,4-dimethyl-6-oxo-1-pyridinyl)benzamide;2,2,2-trifluoroacetic acid is Cc1cc(C)n(NC(=O)c2cccc(CN(C)C)c2)c(=O)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(dimethylamino)methyl]-N-(2,4-dimethyl-6-oxo-1-pyridinyl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is SXYXOGUPEJZOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2.C2HF3O2/c1-12-8-13(2)20(16(21)9-12)18-17(22)15-7-5-6-14(10-15)11-19(3)4;3-2(4,5)1(6)7/h5-10H,11H2,1-4H3,(H,18,22);(H,6,7).
What are the key properties of 3-[(dimethylamino)methyl]-N-(2,4-dimethyl-6-oxo-1-pyridinyl)benzamide;2,2,2-trifluoroacetic acid?
3-[(dimethylamino)methyl]-N-(2,4-dimethyl-6-oxo-1-pyridinyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 413.40 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-N-(2,4-dimethyl-6-oxo-1-pyridinyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154888203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).