3-acetyl-5-(iodophosphanylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;ethane

C20H22F3INO2P — CID 143888865

IUPAC3-acetyl-5-(iodophosphanylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;ethane
SMILESCC.CC(=O)c1cc(CPI)cc(C(=O)NCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C18H16F3INO2P.C2H6/c1-11(24)14-5-13(10-26-22)6-15(8-14)17(25)23-9-12-3-2-4-16(7-12)18(19,20)21;1-2/h2-8,26H,9-10H2,1H3,(H,23,25);1-2H3
InChIKeyUEXYKZDNFBNOAU-UHFFFAOYSA-N
MW523.27 g/mol
LogP6.39
Rot. Bonds6

About 3-acetyl-5-(iodophosphanylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;ethane

3-acetyl-5-(iodophosphanylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;ethane (PubChem CID 143888865) has the molecular formula C20H22F3INO2P and a molecular weight of 523.27 g/mol. Its IUPAC name is 3-acetyl-5-(iodophosphanylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;ethane.

Molecular Properties

Compound Name3-acetyl-5-(iodophosphanylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;ethane
PubChem CID143888865
Molecular FormulaC20H22F3INO2P
Molecular Weight523.27 g/mol
Exact Mass523.04
IUPAC Name3-acetyl-5-(iodophosphanylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;ethane
SMILESCC.CC(=O)c1cc(CPI)cc(C(=O)NCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C18H16F3INO2P.C2H6/c1-11(24)14-5-13(10-26-22)6-15(8-14)17(25)23-9-12-3-2-4-16(7-12)18(19,20)21;1-2/h2-8,26H,9-10H2,1H3,(H,23,25);1-2H3
InChIKeyUEXYKZDNFBNOAU-UHFFFAOYSA-N
XLogP6.39
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.27
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 3-acetyl-5-(iodophosphanylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5-(iodophosphanylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;ethane?
The IUPAC name of 3-acetyl-5-(iodophosphanylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;ethane (CID 143888865) is 3-acetyl-5-(iodophosphanylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;ethane.
What is the SMILES notation for 3-acetyl-5-(iodophosphanylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;ethane?
The canonical SMILES for 3-acetyl-5-(iodophosphanylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;ethane is CC.CC(=O)c1cc(CPI)cc(C(=O)NCc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-acetyl-5-(iodophosphanylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;ethane?
The InChIKey is UEXYKZDNFBNOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3INO2P.C2H6/c1-11(24)14-5-13(10-26-22)6-15(8-14)17(25)23-9-12-3-2-4-16(7-12)18(19,20)21;1-2/h2-8,26H,9-10H2,1H3,(H,23,25);1-2H3.
What are the key properties of 3-acetyl-5-(iodophosphanylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;ethane?
3-acetyl-5-(iodophosphanylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;ethane has a molecular weight of 523.27 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5-(iodophosphanylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;ethane is sourced from PubChem (CID 143888865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).