2-(4-ethylpiperazin-1-yl)-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide

C20H21F3N4O4 — CID 4005331

IUPAC2-(4-ethylpiperazin-1-yl)-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide
SMILESCCN1CCN(c2ccc([N+](=O)[O-])cc2C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C20H21F3N4O4/c1-2-25-9-11-26(12-10-25)18-8-5-15(27(29)30)13-17(18)19(28)24-14-3-6-16(7-4-14)31-20(21,22)23/h3-8,13H,2,9-12H2,1H3,(H,24,28)
InChIKeyQWHKCHXOPPEACM-UHFFFAOYSA-N
MW438.41 g/mol
LogP3.89
Rot. Bonds6

About 2-(4-ethylpiperazin-1-yl)-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide

2-(4-ethylpiperazin-1-yl)-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide (PubChem CID 4005331) has the molecular formula C20H21F3N4O4 and a molecular weight of 438.41 g/mol. Its IUPAC name is 2-(4-ethylpiperazin-1-yl)-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name2-(4-ethylpiperazin-1-yl)-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide
PubChem CID4005331
Molecular FormulaC20H21F3N4O4
Molecular Weight438.41 g/mol
Exact Mass438.15
IUPAC Name2-(4-ethylpiperazin-1-yl)-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide
SMILESCCN1CCN(c2ccc([N+](=O)[O-])cc2C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C20H21F3N4O4/c1-2-25-9-11-26(12-10-25)18-8-5-15(27(29)30)13-17(18)19(28)24-14-3-6-16(7-4-14)31-20(21,22)23/h3-8,13H,2,9-12H2,1H3,(H,24,28)
InChIKeyQWHKCHXOPPEACM-UHFFFAOYSA-N
XLogP3.89
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(4-ethylpiperazin-1-yl)-5-nitro-N-[4-(trifluoromethoxy)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 2-(4-ethylpiperazin-1-yl)-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 2-(4-ethylpiperazin-1-yl)-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide (CID 4005331) is 2-(4-ethylpiperazin-1-yl)-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 2-(4-ethylpiperazin-1-yl)-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 2-(4-ethylpiperazin-1-yl)-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide is CCN1CCN(c2ccc([N+](=O)[O-])cc2C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 2-(4-ethylpiperazin-1-yl)-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is QWHKCHXOPPEACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O4/c1-2-25-9-11-26(12-10-25)18-8-5-15(27(29)30)13-17(18)19(28)24-14-3-6-16(7-4-14)31-20(21,22)23/h3-8,13H,2,9-12H2,1H3,(H,24,28).
What are the key properties of 2-(4-ethylpiperazin-1-yl)-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide?
2-(4-ethylpiperazin-1-yl)-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 438.41 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylpiperazin-1-yl)-5-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 4005331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).