2-[4-(2-amino-5-fluoro-3-nitrobenzoyl)piperazin-1-yl]-N-(2-chlorophenyl)acetamide

C19H19ClFN5O4 — CID 52669343

IUPAC2-[4-(2-amino-5-fluoro-3-nitrobenzoyl)piperazin-1-yl]-N-(2-chlorophenyl)acetamide
SMILESNc1c(C(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19ClFN5O4/c20-14-3-1-2-4-15(14)23-17(27)11-24-5-7-25(8-6-24)19(28)13-9-12(21)10-16(18(13)22)26(29)30/h1-4,9-10H,5-8,11,22H2,(H,23,27)
InChIKeyOZFOUBXPUTYNTO-UHFFFAOYSA-N
MW435.84 g/mol
LogP2.37
Rot. Bonds5

About 2-[4-(2-amino-5-fluoro-3-nitrobenzoyl)piperazin-1-yl]-N-(2-chlorophenyl)acetamide

2-[4-(2-amino-5-fluoro-3-nitrobenzoyl)piperazin-1-yl]-N-(2-chlorophenyl)acetamide (PubChem CID 52669343) has the molecular formula C19H19ClFN5O4 and a molecular weight of 435.84 g/mol. Its IUPAC name is 2-[4-(2-amino-5-fluoro-3-nitrobenzoyl)piperazin-1-yl]-N-(2-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(2-amino-5-fluoro-3-nitrobenzoyl)piperazin-1-yl]-N-(2-chlorophenyl)acetamide
PubChem CID52669343
Molecular FormulaC19H19ClFN5O4
Molecular Weight435.84 g/mol
Exact Mass435.11
IUPAC Name2-[4-(2-amino-5-fluoro-3-nitrobenzoyl)piperazin-1-yl]-N-(2-chlorophenyl)acetamide
SMILESNc1c(C(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19ClFN5O4/c20-14-3-1-2-4-15(14)23-17(27)11-24-5-7-25(8-6-24)19(28)13-9-12(21)10-16(18(13)22)26(29)30/h1-4,9-10H,5-8,11,22H2,(H,23,27)
InChIKeyOZFOUBXPUTYNTO-UHFFFAOYSA-N
XLogP2.37
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.84
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-amino-5-fluoro-3-nitrobenzoyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 55975422
(2-amino-5-fluoro-3-nitrophenyl)-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methanone
CID 55973500
2-[4-(4-anilino-3-nitrobenzoyl)piperazin-1-yl]-N-(2-chlorophenyl)acetamide
CID 46664005
2-[4-(5-chloro-2-hydroxybenzoyl)piperazin-1-yl]-N-(2-chlorophenyl)acetamide
CID 31333414
2-[4-(3-aminobenzoyl)piperazin-1-yl]-N-(2-chlorophenyl)acetamide;dihydrochloride
CID 119833686
N-(2-chlorophenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
CID 2086351
2-[4-(1,3-benzodioxole-4-carbonyl)piperazin-1-yl]-N-(2-chlorophenyl)acetamide
CID 55820715
2-[4-(4-chloro-2-nitrobenzoyl)piperazin-1-yl]-N-phenylacetamide
CID 31149102
N-(2-chlorophenyl)-2-[4-[3-(4-fluorophenyl)propanoyl]piperazin-1-yl]acetamide
CID 8749055
2-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 27851954
(2-amino-5-fluoro-3-nitrophenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 51089852
N-(2-chlorophenyl)-2-[4-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]piperazin-1-yl]acetamide
CID 55732995

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-amino-5-fluoro-3-nitrobenzoyl)piperazin-1-yl]-N-(2-chlorophenyl)acetamide?
The IUPAC name of 2-[4-(2-amino-5-fluoro-3-nitrobenzoyl)piperazin-1-yl]-N-(2-chlorophenyl)acetamide (CID 52669343) is 2-[4-(2-amino-5-fluoro-3-nitrobenzoyl)piperazin-1-yl]-N-(2-chlorophenyl)acetamide.
What is the SMILES notation for 2-[4-(2-amino-5-fluoro-3-nitrobenzoyl)piperazin-1-yl]-N-(2-chlorophenyl)acetamide?
The canonical SMILES for 2-[4-(2-amino-5-fluoro-3-nitrobenzoyl)piperazin-1-yl]-N-(2-chlorophenyl)acetamide is Nc1c(C(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)cc(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-(2-amino-5-fluoro-3-nitrobenzoyl)piperazin-1-yl]-N-(2-chlorophenyl)acetamide?
The InChIKey is OZFOUBXPUTYNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN5O4/c20-14-3-1-2-4-15(14)23-17(27)11-24-5-7-25(8-6-24)19(28)13-9-12(21)10-16(18(13)22)26(29)30/h1-4,9-10H,5-8,11,22H2,(H,23,27).
What are the key properties of 2-[4-(2-amino-5-fluoro-3-nitrobenzoyl)piperazin-1-yl]-N-(2-chlorophenyl)acetamide?
2-[4-(2-amino-5-fluoro-3-nitrobenzoyl)piperazin-1-yl]-N-(2-chlorophenyl)acetamide has a molecular weight of 435.84 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-amino-5-fluoro-3-nitrobenzoyl)piperazin-1-yl]-N-(2-chlorophenyl)acetamide is sourced from PubChem (CID 52669343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).