N-[2-[4-(2-cyano-4-nitrophenyl)piperazin-1-yl]ethyl]-2-fluorobenzamide

C20H20FN5O3 — CID 133293555

IUPACN-[2-[4-(2-cyano-4-nitrophenyl)piperazin-1-yl]ethyl]-2-fluorobenzamide
SMILESN#Cc1cc([N+](=O)[O-])ccc1N1CCN(CCNC(=O)c2ccccc2F)CC1
InChIInChI=1S/C20H20FN5O3/c21-18-4-2-1-3-17(18)20(27)23-7-8-24-9-11-25(12-10-24)19-6-5-16(26(28)29)13-15(19)14-22/h1-6,13H,7-12H2,(H,23,27)
InChIKeyFGWGHGCAKIKPJP-UHFFFAOYSA-N
MW397.41 g/mol
LogP2.16
Rot. Bonds6

About N-[2-[4-(2-cyano-4-nitrophenyl)piperazin-1-yl]ethyl]-2-fluorobenzamide

N-[2-[4-(2-cyano-4-nitrophenyl)piperazin-1-yl]ethyl]-2-fluorobenzamide (PubChem CID 133293555) has the molecular formula C20H20FN5O3 and a molecular weight of 397.41 g/mol. Its IUPAC name is N-[2-[4-(2-cyano-4-nitrophenyl)piperazin-1-yl]ethyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[4-(2-cyano-4-nitrophenyl)piperazin-1-yl]ethyl]-2-fluorobenzamide
PubChem CID133293555
Molecular FormulaC20H20FN5O3
Molecular Weight397.41 g/mol
Exact Mass397.16
IUPAC NameN-[2-[4-(2-cyano-4-nitrophenyl)piperazin-1-yl]ethyl]-2-fluorobenzamide
SMILESN#Cc1cc([N+](=O)[O-])ccc1N1CCN(CCNC(=O)c2ccccc2F)CC1
InChIInChI=1S/C20H20FN5O3/c21-18-4-2-1-3-17(18)20(27)23-7-8-24-9-11-25(12-10-24)19-6-5-16(26(28)29)13-15(19)14-22/h1-6,13H,7-12H2,(H,23,27)
InChIKeyFGWGHGCAKIKPJP-UHFFFAOYSA-N
XLogP2.16
TPSA102.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 52.16
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'}

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Related Compounds

2-fluoro-5-nitro-N-(2-piperazin-1-ylethyl)benzamide
CID 43808795
2-fluoro-N-[2-[4-(2-fluorobenzoyl)piperazin-1-yl]ethyl]benzamide
CID 3455522
N'-(2-cyanophenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]oxamide
CID 42269158
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-N'-(3-nitrophenyl)oxamide
CID 42390084
4-(2-cyano-4-nitrophenyl)-N-ethylpiperazine-1-carboxamide
CID 78818906
2-fluoro-N-[2-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]ethyl]benzamide
CID 133372539
2-nitro-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 44896553
2-fluoro-N-(2-morpholin-4-yl-4-nitrophenyl)benzamide
CID 17220830
2-(4-methylpiperidin-1-yl)-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide
CID 26244501
(2-fluorophenyl)-(5-nitro-2,3-dihydroindol-1-yl)methanone
CID 17421569
5-nitro-2-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]benzonitrile
CID 18280249
(2-fluorophenyl)-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]methanone
CID 2964854

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-cyano-4-nitrophenyl)piperazin-1-yl]ethyl]-2-fluorobenzamide?
The IUPAC name of N-[2-[4-(2-cyano-4-nitrophenyl)piperazin-1-yl]ethyl]-2-fluorobenzamide (CID 133293555) is N-[2-[4-(2-cyano-4-nitrophenyl)piperazin-1-yl]ethyl]-2-fluorobenzamide.
What is the SMILES notation for N-[2-[4-(2-cyano-4-nitrophenyl)piperazin-1-yl]ethyl]-2-fluorobenzamide?
The canonical SMILES for N-[2-[4-(2-cyano-4-nitrophenyl)piperazin-1-yl]ethyl]-2-fluorobenzamide is N#Cc1cc([N+](=O)[O-])ccc1N1CCN(CCNC(=O)c2ccccc2F)CC1.
What is the InChIKey of N-[2-[4-(2-cyano-4-nitrophenyl)piperazin-1-yl]ethyl]-2-fluorobenzamide?
The InChIKey is FGWGHGCAKIKPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O3/c21-18-4-2-1-3-17(18)20(27)23-7-8-24-9-11-25(12-10-24)19-6-5-16(26(28)29)13-15(19)14-22/h1-6,13H,7-12H2,(H,23,27).
What are the key properties of N-[2-[4-(2-cyano-4-nitrophenyl)piperazin-1-yl]ethyl]-2-fluorobenzamide?
N-[2-[4-(2-cyano-4-nitrophenyl)piperazin-1-yl]ethyl]-2-fluorobenzamide has a molecular weight of 397.41 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-cyano-4-nitrophenyl)piperazin-1-yl]ethyl]-2-fluorobenzamide is sourced from PubChem (CID 133293555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).