2-[4-[[4-[[2-(3-iodophenyl)acetyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl acetate

C24H27F3IN3O3 — CID 90133857

IUPAC2-[4-[[4-[[2-(3-iodophenyl)acetyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl acetate
SMILESCC(=O)OCCN1CCN(Cc2ccc(NC(=O)Cc3cccc(I)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C24H27F3IN3O3/c1-17(32)34-12-11-30-7-9-31(10-8-30)16-19-5-6-21(15-22(19)24(25,26)27)29-23(33)14-18-3-2-4-20(28)13-18/h2-6,13,15H,7-12,14,16H2,1H3,(H,29,33)
InChIKeyIOGUEVCSOVLRHN-UHFFFAOYSA-N
MW589.40 g/mol
LogP4.17
Rot. Bonds8

About 2-[4-[[4-[[2-(3-iodophenyl)acetyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl acetate

2-[4-[[4-[[2-(3-iodophenyl)acetyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl acetate (PubChem CID 90133857) has the molecular formula C24H27F3IN3O3 and a molecular weight of 589.40 g/mol. Its IUPAC name is 2-[4-[[4-[[2-(3-iodophenyl)acetyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl acetate.

Molecular Properties

Compound Name2-[4-[[4-[[2-(3-iodophenyl)acetyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl acetate
PubChem CID90133857
Molecular FormulaC24H27F3IN3O3
Molecular Weight589.40 g/mol
Exact Mass589.10
IUPAC Name2-[4-[[4-[[2-(3-iodophenyl)acetyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl acetate
SMILESCC(=O)OCCN1CCN(Cc2ccc(NC(=O)Cc3cccc(I)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C24H27F3IN3O3/c1-17(32)34-12-11-30-7-9-31(10-8-30)16-19-5-6-21(15-22(19)24(25,26)27)29-23(33)14-18-3-2-4-20(28)13-18/h2-6,13,15H,7-12,14,16H2,1H3,(H,29,33)
InChIKeyIOGUEVCSOVLRHN-UHFFFAOYSA-N
XLogP4.17
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.40
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(4-ethylpiperazin-1-yl)methyl]-4-(trifluoromethyl)phenyl]-2-(3-iodophenyl)acetamide
CID 118451883
2-(3-methylphenyl)-N-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
CID 144622823
ethane;N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(3-methylphenyl)acetamide
CID 144745028
N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[(3Z)-penta-1,3-dien-2-yl]oxyacetamide
CID 162594014
2-(3-bromo-4-fluorophenyl)-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetamide
CID 118452108
2-[4-[[4-[[4-methyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl acetate
CID 163261201
N-methoxy-4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline
CID 162434874
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-iodo-2,3-dihydroindole-1-carboxamide
CID 140694667
5-iodo-6-(methoxymethyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 141343028
tert-butyl 4-[[4-[(3-iodo-4-methylbenzoyl)amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 46839045
2,4-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 146013682
N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetamide
CID 144640753

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[[2-(3-iodophenyl)acetyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl acetate?
The IUPAC name of 2-[4-[[4-[[2-(3-iodophenyl)acetyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl acetate (CID 90133857) is 2-[4-[[4-[[2-(3-iodophenyl)acetyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl acetate.
What is the SMILES notation for 2-[4-[[4-[[2-(3-iodophenyl)acetyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl acetate?
The canonical SMILES for 2-[4-[[4-[[2-(3-iodophenyl)acetyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl acetate is CC(=O)OCCN1CCN(Cc2ccc(NC(=O)Cc3cccc(I)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 2-[4-[[4-[[2-(3-iodophenyl)acetyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl acetate?
The InChIKey is IOGUEVCSOVLRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3IN3O3/c1-17(32)34-12-11-30-7-9-31(10-8-30)16-19-5-6-21(15-22(19)24(25,26)27)29-23(33)14-18-3-2-4-20(28)13-18/h2-6,13,15H,7-12,14,16H2,1H3,(H,29,33).
What are the key properties of 2-[4-[[4-[[2-(3-iodophenyl)acetyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl acetate?
2-[4-[[4-[[2-(3-iodophenyl)acetyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl acetate has a molecular weight of 589.40 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[[2-(3-iodophenyl)acetyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl acetate is sourced from PubChem (CID 90133857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).