2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide

C21H21ClFN5O3 — CID 38516495

IUPAC2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide
SMILESN#CCCN(C(=O)CN1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1)c1ccccc1F
InChIInChI=1S/C21H21ClFN5O3/c22-16-6-7-19(20(14-16)28(30)31)26-12-10-25(11-13-26)15-21(29)27(9-3-8-24)18-5-2-1-4-17(18)23/h1-2,4-7,14H,3,9-13,15H2
InChIKeyZFUBAAHSQGZVEW-UHFFFAOYSA-N
MW445.88 g/mol
LogP3.46
Rot. Bonds7

About 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide

2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide (PubChem CID 38516495) has the molecular formula C21H21ClFN5O3 and a molecular weight of 445.88 g/mol. Its IUPAC name is 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide
PubChem CID38516495
Molecular FormulaC21H21ClFN5O3
Molecular Weight445.88 g/mol
Exact Mass445.13
IUPAC Name2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide
SMILESN#CCCN(C(=O)CN1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1)c1ccccc1F
InChIInChI=1S/C21H21ClFN5O3/c22-16-6-7-19(20(14-16)28(30)31)26-12-10-25(11-13-26)15-21(29)27(9-3-8-24)18-5-2-1-4-17(18)23/h1-2,4-7,14H,3,9-13,15H2
InChIKeyZFUBAAHSQGZVEW-UHFFFAOYSA-N
XLogP3.46
TPSA93.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.88
LogP ≤ 53.46
H-Bond Donors ≤ 50
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

2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-N-(1-cyanocyclohexyl)-N-methylacetamide
CID 38517289
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
1-(4-chloro-2-nitrophenyl)-4-ethylpiperazine
CID 50879402
3-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]propanenitrile
CID 2915650
2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 38516128
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide
CID 30108309
1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane
CID 3094079
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 43040450
2-[2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 26660063
3-(4-fluoro-N-[2-[4-(2-nitrophenyl)piperazin-1-yl]acetyl]anilino)propanamide
CID 46662570
3-(N-[2-[4-(2-nitrophenyl)piperazin-1-yl]acetyl]anilino)propanamide
CID 34690444
2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 95157459

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide (CID 38516495) is 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide is N#CCCN(C(=O)CN1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1)c1ccccc1F.
What is the InChIKey of 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide?
The InChIKey is ZFUBAAHSQGZVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5O3/c22-16-6-7-19(20(14-16)28(30)31)26-12-10-25(11-13-26)15-21(29)27(9-3-8-24)18-5-2-1-4-17(18)23/h1-2,4-7,14H,3,9-13,15H2.
What are the key properties of 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide?
2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide has a molecular weight of 445.88 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-N-(2-cyanoethyl)-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 38516495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).