3-methyl-2-oxo-N-[4-(trifluoromethyl)phenyl]nonanediamide

C17H21F3N2O3 — CID 70145027

IUPAC3-methyl-2-oxo-N-[4-(trifluoromethyl)phenyl]nonanediamide
SMILESCC(CCCCCC(N)=O)C(=O)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H21F3N2O3/c1-11(5-3-2-4-6-14(21)23)15(24)16(25)22-13-9-7-12(8-10-13)17(18,19)20/h7-11H,2-6H2,1H3,(H2,21,23)(H,22,25)
InChIKeyYYUIYCSCAJGEEQ-UHFFFAOYSA-N
MW358.36 g/mol
LogP3.28
Rot. Bonds9

About 3-methyl-2-oxo-N-[4-(trifluoromethyl)phenyl]nonanediamide

3-methyl-2-oxo-N-[4-(trifluoromethyl)phenyl]nonanediamide (PubChem CID 70145027) has the molecular formula C17H21F3N2O3 and a molecular weight of 358.36 g/mol. Its IUPAC name is 3-methyl-2-oxo-N-[4-(trifluoromethyl)phenyl]nonanediamide.

Molecular Properties

Compound Name3-methyl-2-oxo-N-[4-(trifluoromethyl)phenyl]nonanediamide
PubChem CID70145027
Molecular FormulaC17H21F3N2O3
Molecular Weight358.36 g/mol
Exact Mass358.15
IUPAC Name3-methyl-2-oxo-N-[4-(trifluoromethyl)phenyl]nonanediamide
SMILESCC(CCCCCC(N)=O)C(=O)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H21F3N2O3/c1-11(5-3-2-4-6-14(21)23)15(24)16(25)22-13-9-7-12(8-10-13)17(18,19)20/h7-11H,2-6H2,1H3,(H2,21,23)(H,22,25)
InChIKeyYYUIYCSCAJGEEQ-UHFFFAOYSA-N
XLogP3.28
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-oxo-N-[4-(trifluoromethyl)phenyl]nonanediamide?
The IUPAC name of 3-methyl-2-oxo-N-[4-(trifluoromethyl)phenyl]nonanediamide (CID 70145027) is 3-methyl-2-oxo-N-[4-(trifluoromethyl)phenyl]nonanediamide.
What is the SMILES notation for 3-methyl-2-oxo-N-[4-(trifluoromethyl)phenyl]nonanediamide?
The canonical SMILES for 3-methyl-2-oxo-N-[4-(trifluoromethyl)phenyl]nonanediamide is CC(CCCCCC(N)=O)C(=O)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-methyl-2-oxo-N-[4-(trifluoromethyl)phenyl]nonanediamide?
The InChIKey is YYUIYCSCAJGEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O3/c1-11(5-3-2-4-6-14(21)23)15(24)16(25)22-13-9-7-12(8-10-13)17(18,19)20/h7-11H,2-6H2,1H3,(H2,21,23)(H,22,25).
What are the key properties of 3-methyl-2-oxo-N-[4-(trifluoromethyl)phenyl]nonanediamide?
3-methyl-2-oxo-N-[4-(trifluoromethyl)phenyl]nonanediamide has a molecular weight of 358.36 g/mol, XLogP of 3.28, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-oxo-N-[4-(trifluoromethyl)phenyl]nonanediamide is sourced from PubChem (CID 70145027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).