2-methyl-N-[3-oxo-3-[4-pyrazol-1-yl-2-(trifluoromethyl)anilino]propyl]benzamide

C21H19F3N4O2 — CID 55610762

IUPAC2-methyl-N-[3-oxo-3-[4-pyrazol-1-yl-2-(trifluoromethyl)anilino]propyl]benzamide
SMILESCc1ccccc1C(=O)NCCC(=O)Nc1ccc(-n2cccn2)cc1C(F)(F)F
InChIInChI=1S/C21H19F3N4O2/c1-14-5-2-3-6-16(14)20(30)25-11-9-19(29)27-18-8-7-15(28-12-4-10-26-28)13-17(18)21(22,23)24/h2-8,10,12-13H,9,11H2,1H3,(H,25,30)(H,27,29)
InChIKeyDYKNKYWPXPEPFA-UHFFFAOYSA-N
MW416.40 g/mol
LogP3.96
Rot. Bonds6

About 2-methyl-N-[3-oxo-3-[4-pyrazol-1-yl-2-(trifluoromethyl)anilino]propyl]benzamide

2-methyl-N-[3-oxo-3-[4-pyrazol-1-yl-2-(trifluoromethyl)anilino]propyl]benzamide (PubChem CID 55610762) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is 2-methyl-N-[3-oxo-3-[4-pyrazol-1-yl-2-(trifluoromethyl)anilino]propyl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[3-oxo-3-[4-pyrazol-1-yl-2-(trifluoromethyl)anilino]propyl]benzamide
PubChem CID55610762
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC Name2-methyl-N-[3-oxo-3-[4-pyrazol-1-yl-2-(trifluoromethyl)anilino]propyl]benzamide
SMILESCc1ccccc1C(=O)NCCC(=O)Nc1ccc(-n2cccn2)cc1C(F)(F)F
InChIInChI=1S/C21H19F3N4O2/c1-14-5-2-3-6-16(14)20(30)25-11-9-19(29)27-18-8-7-15(28-12-4-10-26-28)13-17(18)21(22,23)24/h2-8,10,12-13H,9,11H2,1H3,(H,25,30)(H,27,29)
InChIKeyDYKNKYWPXPEPFA-UHFFFAOYSA-N
XLogP3.96
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-oxo-3-[4-pyrazol-1-yl-2-(trifluoromethyl)anilino]propyl]benzamide?
The IUPAC name of 2-methyl-N-[3-oxo-3-[4-pyrazol-1-yl-2-(trifluoromethyl)anilino]propyl]benzamide (CID 55610762) is 2-methyl-N-[3-oxo-3-[4-pyrazol-1-yl-2-(trifluoromethyl)anilino]propyl]benzamide.
What is the SMILES notation for 2-methyl-N-[3-oxo-3-[4-pyrazol-1-yl-2-(trifluoromethyl)anilino]propyl]benzamide?
The canonical SMILES for 2-methyl-N-[3-oxo-3-[4-pyrazol-1-yl-2-(trifluoromethyl)anilino]propyl]benzamide is Cc1ccccc1C(=O)NCCC(=O)Nc1ccc(-n2cccn2)cc1C(F)(F)F.
What is the InChIKey of 2-methyl-N-[3-oxo-3-[4-pyrazol-1-yl-2-(trifluoromethyl)anilino]propyl]benzamide?
The InChIKey is DYKNKYWPXPEPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c1-14-5-2-3-6-16(14)20(30)25-11-9-19(29)27-18-8-7-15(28-12-4-10-26-28)13-17(18)21(22,23)24/h2-8,10,12-13H,9,11H2,1H3,(H,25,30)(H,27,29).
What are the key properties of 2-methyl-N-[3-oxo-3-[4-pyrazol-1-yl-2-(trifluoromethyl)anilino]propyl]benzamide?
2-methyl-N-[3-oxo-3-[4-pyrazol-1-yl-2-(trifluoromethyl)anilino]propyl]benzamide has a molecular weight of 416.40 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-oxo-3-[4-pyrazol-1-yl-2-(trifluoromethyl)anilino]propyl]benzamide is sourced from PubChem (CID 55610762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).