N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[5-(trifluoromethyl)-3-pyridinyl]benzamide

C19H18F3N3O4 — CID 157497346

IUPACN-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[5-(trifluoromethyl)-3-pyridinyl]benzamide
SMILESCNC(=O)C(C(=O)CO)N(C)C(=O)c1ccc(-c2cncc(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H18F3N3O4/c1-23-17(28)16(15(27)10-26)25(2)18(29)12-5-3-11(4-6-12)13-7-14(9-24-8-13)19(20,21)22/h3-9,16,26H,10H2,1-2H3,(H,23,28)
InChIKeyBXZKSLGOSKAZCM-UHFFFAOYSA-N
MW409.36 g/mol
LogP1.52
Rot. Bonds6

About N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[5-(trifluoromethyl)-3-pyridinyl]benzamide

N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[5-(trifluoromethyl)-3-pyridinyl]benzamide (PubChem CID 157497346) has the molecular formula C19H18F3N3O4 and a molecular weight of 409.36 g/mol. Its IUPAC name is N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[5-(trifluoromethyl)-3-pyridinyl]benzamide.

Molecular Properties

Compound NameN-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[5-(trifluoromethyl)-3-pyridinyl]benzamide
PubChem CID157497346
Molecular FormulaC19H18F3N3O4
Molecular Weight409.36 g/mol
Exact Mass409.12
IUPAC NameN-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[5-(trifluoromethyl)-3-pyridinyl]benzamide
SMILESCNC(=O)C(C(=O)CO)N(C)C(=O)c1ccc(-c2cncc(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H18F3N3O4/c1-23-17(28)16(15(27)10-26)25(2)18(29)12-5-3-11(4-6-12)13-7-14(9-24-8-13)19(20,21)22/h3-9,16,26H,10H2,1-2H3,(H,23,28)
InChIKeyBXZKSLGOSKAZCM-UHFFFAOYSA-N
XLogP1.52
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[5-(trifluoromethyl)-3-pyridinyl]benzamide?
The IUPAC name of N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[5-(trifluoromethyl)-3-pyridinyl]benzamide (CID 157497346) is N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[5-(trifluoromethyl)-3-pyridinyl]benzamide.
What is the SMILES notation for N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[5-(trifluoromethyl)-3-pyridinyl]benzamide?
The canonical SMILES for N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[5-(trifluoromethyl)-3-pyridinyl]benzamide is CNC(=O)C(C(=O)CO)N(C)C(=O)c1ccc(-c2cncc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[5-(trifluoromethyl)-3-pyridinyl]benzamide?
The InChIKey is BXZKSLGOSKAZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O4/c1-23-17(28)16(15(27)10-26)25(2)18(29)12-5-3-11(4-6-12)13-7-14(9-24-8-13)19(20,21)22/h3-9,16,26H,10H2,1-2H3,(H,23,28).
What are the key properties of N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[5-(trifluoromethyl)-3-pyridinyl]benzamide?
N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[5-(trifluoromethyl)-3-pyridinyl]benzamide has a molecular weight of 409.36 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[5-(trifluoromethyl)-3-pyridinyl]benzamide is sourced from PubChem (CID 157497346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).