2-[2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(2-nitrophenyl)ethyl]piperazin-1-yl]ethoxy]-N-methylsulfonylacetamide

C26H30F6N4O7S — CID 139958065

IUPAC2-[2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(2-nitrophenyl)ethyl]piperazin-1-yl]ethoxy]-N-methylsulfonylacetamide
SMILESCS(=O)(=O)NC(=O)COCCN1CCN(C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C26H30F6N4O7S/c1-44(40,41)33-24(37)17-42-11-10-34-6-8-35(9-7-34)23(21-4-2-3-5-22(21)36(38)39)16-43-15-18-12-19(25(27,28)29)14-20(13-18)26(30,31)32/h2-5,12-14,23H,6-11,15-17H2,1H3,(H,33,37)
InChIKeyJEBDLWIKIPFPOY-UHFFFAOYSA-N
MW656.60 g/mol
LogP3.60
Rot. Bonds13

About 2-[2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(2-nitrophenyl)ethyl]piperazin-1-yl]ethoxy]-N-methylsulfonylacetamide

2-[2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(2-nitrophenyl)ethyl]piperazin-1-yl]ethoxy]-N-methylsulfonylacetamide (PubChem CID 139958065) has the molecular formula C26H30F6N4O7S and a molecular weight of 656.60 g/mol. Its IUPAC name is 2-[2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(2-nitrophenyl)ethyl]piperazin-1-yl]ethoxy]-N-methylsulfonylacetamide.

Molecular Properties

Compound Name2-[2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(2-nitrophenyl)ethyl]piperazin-1-yl]ethoxy]-N-methylsulfonylacetamide
PubChem CID139958065
Molecular FormulaC26H30F6N4O7S
Molecular Weight656.60 g/mol
Exact Mass656.17
IUPAC Name2-[2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(2-nitrophenyl)ethyl]piperazin-1-yl]ethoxy]-N-methylsulfonylacetamide
SMILESCS(=O)(=O)NC(=O)COCCN1CCN(C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C26H30F6N4O7S/c1-44(40,41)33-24(37)17-42-11-10-34-6-8-35(9-7-34)23(21-4-2-3-5-22(21)36(38)39)16-43-15-18-12-19(25(27,28)29)14-20(13-18)26(30,31)32/h2-5,12-14,23H,6-11,15-17H2,1H3,(H,33,37)
InChIKeyJEBDLWIKIPFPOY-UHFFFAOYSA-N
XLogP3.60
TPSA131.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.60
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(2-nitrophenyl)ethyl]piperazin-1-yl]ethoxy]-N-methylsulfonylacetamide 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 2-[2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(2-nitrophenyl)ethyl]piperazin-1-yl]ethoxy]-N-methylsulfonylacetamide?
The IUPAC name of 2-[2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(2-nitrophenyl)ethyl]piperazin-1-yl]ethoxy]-N-methylsulfonylacetamide (CID 139958065) is 2-[2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(2-nitrophenyl)ethyl]piperazin-1-yl]ethoxy]-N-methylsulfonylacetamide.
What is the SMILES notation for 2-[2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(2-nitrophenyl)ethyl]piperazin-1-yl]ethoxy]-N-methylsulfonylacetamide?
The canonical SMILES for 2-[2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(2-nitrophenyl)ethyl]piperazin-1-yl]ethoxy]-N-methylsulfonylacetamide is CS(=O)(=O)NC(=O)COCCN1CCN(C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-[2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(2-nitrophenyl)ethyl]piperazin-1-yl]ethoxy]-N-methylsulfonylacetamide?
The InChIKey is JEBDLWIKIPFPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F6N4O7S/c1-44(40,41)33-24(37)17-42-11-10-34-6-8-35(9-7-34)23(21-4-2-3-5-22(21)36(38)39)16-43-15-18-12-19(25(27,28)29)14-20(13-18)26(30,31)32/h2-5,12-14,23H,6-11,15-17H2,1H3,(H,33,37).
What are the key properties of 2-[2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(2-nitrophenyl)ethyl]piperazin-1-yl]ethoxy]-N-methylsulfonylacetamide?
2-[2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(2-nitrophenyl)ethyl]piperazin-1-yl]ethoxy]-N-methylsulfonylacetamide has a molecular weight of 656.60 g/mol, XLogP of 3.60, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-(2-nitrophenyl)ethyl]piperazin-1-yl]ethoxy]-N-methylsulfonylacetamide is sourced from PubChem (CID 139958065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).