4-fluoro-N-[2-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzamide

C22H23FN4O4 — CID 29200385

IUPAC4-fluoro-N-[2-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzamide
SMILESO=C(NCCN1CCN(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C22H23FN4O4/c23-19-6-4-18(5-7-19)22(29)24-11-12-25-13-15-26(16-14-25)21(28)10-3-17-1-8-20(9-2-17)27(30)31/h1-10H,11-16H2,(H,24,29)/b10-3+
InChIKeyNYAWNSQLBJHSRZ-XCVCLJGOSA-N
MW426.45 g/mol
LogP2.32
Rot. Bonds7

About 4-fluoro-N-[2-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzamide

4-fluoro-N-[2-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzamide (PubChem CID 29200385) has the molecular formula C22H23FN4O4 and a molecular weight of 426.45 g/mol. Its IUPAC name is 4-fluoro-N-[2-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[2-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzamide
PubChem CID29200385
Molecular FormulaC22H23FN4O4
Molecular Weight426.45 g/mol
Exact Mass426.17
IUPAC Name4-fluoro-N-[2-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzamide
SMILESO=C(NCCN1CCN(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C22H23FN4O4/c23-19-6-4-18(5-7-19)22(29)24-11-12-25-13-15-26(16-14-25)21(28)10-3-17-1-8-20(9-2-17)27(30)31/h1-10H,11-16H2,(H,24,29)/b10-3+
InChIKeyNYAWNSQLBJHSRZ-XCVCLJGOSA-N
XLogP2.32
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

(Z)-3-(4-nitrophenyl)-N-[2-[4-[(Z)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide
CID 92966725
N-[2-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 29200234
1-(4-ethylpiperazin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 898287
3-(4-nitrophenyl)-1-[4-[3-(4-nitrophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 3609478
(E)-3-(4-nitrophenyl)-N-[3-[4-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 6075459
4-fluoro-N-(2-piperazin-1-ylethyl)benzamide
CID 10753244
(Z)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2166442
4-fluoro-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethyl]benzamide
CID 29200089
3-(4-methylphenyl)-N-[2-[4-[3-(4-methylphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]prop-2-enamide
CID 2932518
2-[2-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 5341912
N-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethyl]-4-methoxybenzamide
CID 29207413
(E)-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 108727115

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzamide?
The IUPAC name of 4-fluoro-N-[2-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzamide (CID 29200385) is 4-fluoro-N-[2-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[2-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzamide?
The canonical SMILES for 4-fluoro-N-[2-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzamide is O=C(NCCN1CCN(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)CC1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[2-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzamide?
The InChIKey is NYAWNSQLBJHSRZ-XCVCLJGOSA-N. The full InChI is InChI=1S/C22H23FN4O4/c23-19-6-4-18(5-7-19)22(29)24-11-12-25-13-15-26(16-14-25)21(28)10-3-17-1-8-20(9-2-17)27(30)31/h1-10H,11-16H2,(H,24,29)/b10-3+.
What are the key properties of 4-fluoro-N-[2-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzamide?
4-fluoro-N-[2-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzamide has a molecular weight of 426.45 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-[4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperazin-1-yl]ethyl]benzamide is sourced from PubChem (CID 29200385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).