2-[4-(2-fluorophenyl)piperazin-1-yl]-N-[2-nitro-4-(trifluoromethyl)phenyl]acetamide;hydrochloride

C19H19ClF4N4O3 — CID 18778022

IUPAC2-[4-(2-fluorophenyl)piperazin-1-yl]-N-[2-nitro-4-(trifluoromethyl)phenyl]acetamide;hydrochloride
SMILESCl.O=C(CN1CCN(c2ccccc2F)CC1)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C19H18F4N4O3.ClH/c20-14-3-1-2-4-16(14)26-9-7-25(8-10-26)12-18(28)24-15-6-5-13(19(21,22)23)11-17(15)27(29)30;/h1-6,11H,7-10,12H2,(H,24,28);1H
InChIKeyOZPZAHFAAXFGCG-UHFFFAOYSA-N
MW462.83 g/mol
LogP3.94
Rot. Bonds5

About 2-[4-(2-fluorophenyl)piperazin-1-yl]-N-[2-nitro-4-(trifluoromethyl)phenyl]acetamide;hydrochloride

2-[4-(2-fluorophenyl)piperazin-1-yl]-N-[2-nitro-4-(trifluoromethyl)phenyl]acetamide;hydrochloride (PubChem CID 18778022) has the molecular formula C19H19ClF4N4O3 and a molecular weight of 462.83 g/mol. Its IUPAC name is 2-[4-(2-fluorophenyl)piperazin-1-yl]-N-[2-nitro-4-(trifluoromethyl)phenyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-[4-(2-fluorophenyl)piperazin-1-yl]-N-[2-nitro-4-(trifluoromethyl)phenyl]acetamide;hydrochloride
PubChem CID18778022
Molecular FormulaC19H19ClF4N4O3
Molecular Weight462.83 g/mol
Exact Mass462.11
IUPAC Name2-[4-(2-fluorophenyl)piperazin-1-yl]-N-[2-nitro-4-(trifluoromethyl)phenyl]acetamide;hydrochloride
SMILESCl.O=C(CN1CCN(c2ccccc2F)CC1)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C19H18F4N4O3.ClH/c20-14-3-1-2-4-16(14)26-9-7-25(8-10-26)12-18(28)24-15-6-5-13(19(21,22)23)11-17(15)27(29)30;/h1-6,11H,7-10,12H2,(H,24,28);1H
InChIKeyOZPZAHFAAXFGCG-UHFFFAOYSA-N
XLogP3.94
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.83
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]benzamide
CID 46689434
2-[4-(2-chlorophenyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 27155798
N-[2,6-di(propan-2-yl)phenyl]-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 31376727
N-(4-chloro-2-nitrophenyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 27214568
N-(2-fluorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 6466887
N-(2,5-dichlorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide
CID 2120382
N-(2-cyanophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide
CID 670932
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-N-propan-2-ylacetamide
CID 25333213
N-(ethylcarbamoyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 31376867
N-(2,6-difluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide
CID 27150835
2-[4-(2-fluorophenyl)piperazin-1-yl]-N-naphthalen-1-ylacetamide
CID 1439401

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluorophenyl)piperazin-1-yl]-N-[2-nitro-4-(trifluoromethyl)phenyl]acetamide;hydrochloride?
The IUPAC name of 2-[4-(2-fluorophenyl)piperazin-1-yl]-N-[2-nitro-4-(trifluoromethyl)phenyl]acetamide;hydrochloride (CID 18778022) is 2-[4-(2-fluorophenyl)piperazin-1-yl]-N-[2-nitro-4-(trifluoromethyl)phenyl]acetamide;hydrochloride.
What is the SMILES notation for 2-[4-(2-fluorophenyl)piperazin-1-yl]-N-[2-nitro-4-(trifluoromethyl)phenyl]acetamide;hydrochloride?
The canonical SMILES for 2-[4-(2-fluorophenyl)piperazin-1-yl]-N-[2-nitro-4-(trifluoromethyl)phenyl]acetamide;hydrochloride is Cl.O=C(CN1CCN(c2ccccc2F)CC1)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-(2-fluorophenyl)piperazin-1-yl]-N-[2-nitro-4-(trifluoromethyl)phenyl]acetamide;hydrochloride?
The InChIKey is OZPZAHFAAXFGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N4O3.ClH/c20-14-3-1-2-4-16(14)26-9-7-25(8-10-26)12-18(28)24-15-6-5-13(19(21,22)23)11-17(15)27(29)30;/h1-6,11H,7-10,12H2,(H,24,28);1H.
What are the key properties of 2-[4-(2-fluorophenyl)piperazin-1-yl]-N-[2-nitro-4-(trifluoromethyl)phenyl]acetamide;hydrochloride?
2-[4-(2-fluorophenyl)piperazin-1-yl]-N-[2-nitro-4-(trifluoromethyl)phenyl]acetamide;hydrochloride has a molecular weight of 462.83 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluorophenyl)piperazin-1-yl]-N-[2-nitro-4-(trifluoromethyl)phenyl]acetamide;hydrochloride is sourced from PubChem (CID 18778022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).