3-iodo-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C21H23F3IN3O — CID 46838910

IUPAC3-iodo-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1I
InChIInChI=1S/C21H23F3IN3O/c1-14-3-4-15(11-19(14)25)20(29)26-17-6-5-16(18(12-17)21(22,23)24)13-28-9-7-27(2)8-10-28/h3-6,11-12H,7-10,13H2,1-2H3,(H,26,29)
InChIKeyGQJNOOSFYQAIMI-UHFFFAOYSA-N
MW517.33 g/mol
LogP4.62
Rot. Bonds4

About 3-iodo-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

3-iodo-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 46838910) has the molecular formula C21H23F3IN3O and a molecular weight of 517.33 g/mol. Its IUPAC name is 3-iodo-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-iodo-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID46838910
Molecular FormulaC21H23F3IN3O
Molecular Weight517.33 g/mol
Exact Mass517.08
IUPAC Name3-iodo-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1I
InChIInChI=1S/C21H23F3IN3O/c1-14-3-4-15(11-19(14)25)20(29)26-17-6-5-16(18(12-17)21(22,23)24)13-28-9-7-27(2)8-10-28/h3-6,11-12H,7-10,13H2,1-2H3,(H,26,29)
InChIKeyGQJNOOSFYQAIMI-UHFFFAOYSA-N
XLogP4.62
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.33
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-iodo-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide 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-iodo-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-iodo-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 46838910) is 3-iodo-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-iodo-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-iodo-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1I.
What is the InChIKey of 3-iodo-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is GQJNOOSFYQAIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3IN3O/c1-14-3-4-15(11-19(14)25)20(29)26-17-6-5-16(18(12-17)21(22,23)24)13-28-9-7-27(2)8-10-28/h3-6,11-12H,7-10,13H2,1-2H3,(H,26,29).
What are the key properties of 3-iodo-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
3-iodo-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 517.33 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 46838910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).