2-[[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]benzamide

C20H20F3N5O4 — CID 46689434

IUPAC2-[[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]benzamide
SMILESNC(=O)c1ccccc1NC(=O)CN1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H20F3N5O4/c21-20(22,23)13-5-6-16(17(11-13)28(31)32)27-9-7-26(8-10-27)12-18(29)25-15-4-2-1-3-14(15)19(24)30/h1-6,11H,7-10,12H2,(H2,24,30)(H,25,29)
InChIKeyDYCGFHVVJPUFOW-UHFFFAOYSA-N
MW451.41 g/mol
LogP2.47
Rot. Bonds6

About 2-[[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]benzamide

2-[[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]benzamide (PubChem CID 46689434) has the molecular formula C20H20F3N5O4 and a molecular weight of 451.41 g/mol. Its IUPAC name is 2-[[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]benzamide.

Molecular Properties

Compound Name2-[[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]benzamide
PubChem CID46689434
Molecular FormulaC20H20F3N5O4
Molecular Weight451.41 g/mol
Exact Mass451.15
IUPAC Name2-[[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]benzamide
SMILESNC(=O)c1ccccc1NC(=O)CN1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H20F3N5O4/c21-20(22,23)13-5-6-16(17(11-13)28(31)32)27-9-7-26(8-10-27)12-18(29)25-15-4-2-1-3-14(15)19(24)30/h1-6,11H,7-10,12H2,(H2,24,30)(H,25,29)
InChIKeyDYCGFHVVJPUFOW-UHFFFAOYSA-N
XLogP2.47
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.41
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-nitrophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 31376638
2-[4-(2-fluorophenyl)piperazin-1-yl]-N-[2-nitro-4-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 18778022
N-[2,6-di(propan-2-yl)phenyl]-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 31376727
N-(ethylcarbamoyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 31376867
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-N-propan-2-ylacetamide
CID 25333213
N-(2-cyano-3-methylbutan-2-yl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 55356771
N-(2-benzoylphenyl)-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
CID 16555008
4-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzamide
CID 34696171
N-[2-(methylcarbamoyl)phenyl]-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 55407609
N-[(4-methoxyphenyl)methyl]-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 31376628
N-[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]furan-2-carboxamide
CID 24546026
2-[[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]acetyl]amino]benzamide
CID 22199290

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]benzamide?
The IUPAC name of 2-[[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]benzamide (CID 46689434) is 2-[[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]benzamide.
What is the SMILES notation for 2-[[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]benzamide?
The canonical SMILES for 2-[[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]benzamide is NC(=O)c1ccccc1NC(=O)CN1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-[[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]benzamide?
The InChIKey is DYCGFHVVJPUFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O4/c21-20(22,23)13-5-6-16(17(11-13)28(31)32)27-9-7-26(8-10-27)12-18(29)25-15-4-2-1-3-14(15)19(24)30/h1-6,11H,7-10,12H2,(H2,24,30)(H,25,29).
What are the key properties of 2-[[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]benzamide?
2-[[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]benzamide has a molecular weight of 451.41 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]benzamide is sourced from PubChem (CID 46689434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).