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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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).