(Z)-N-benzyl-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-enamide

C21H21FN4O — CID 98369519

IUPAC(Z)-N-benzyl-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-enamide
SMILESN#C/C(=C/N1CCN(c2ccc(F)cc2)CC1)C(=O)NCc1ccccc1
InChIInChI=1S/C21H21FN4O/c22-19-6-8-20(9-7-19)26-12-10-25(11-13-26)16-18(14-23)21(27)24-15-17-4-2-1-3-5-17/h1-9,16H,10-13,15H2,(H,24,27)/b18-16-
InChIKeyHCMGCRJEPOSGNM-VLGSPTGOSA-N
MW364.42 g/mol
LogP2.67
Rot. Bonds5

About (Z)-N-benzyl-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-enamide

(Z)-N-benzyl-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-enamide (PubChem CID 98369519) has the molecular formula C21H21FN4O and a molecular weight of 364.42 g/mol. Its IUPAC name is (Z)-N-benzyl-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-benzyl-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-enamide
PubChem CID98369519
Molecular FormulaC21H21FN4O
Molecular Weight364.42 g/mol
Exact Mass364.17
IUPAC Name(Z)-N-benzyl-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-enamide
SMILESN#C/C(=C/N1CCN(c2ccc(F)cc2)CC1)C(=O)NCc1ccccc1
InChIInChI=1S/C21H21FN4O/c22-19-6-8-20(9-7-19)26-12-10-25(11-13-26)16-18(14-23)21(27)24-15-17-4-2-1-3-5-17/h1-9,16H,10-13,15H2,(H,24,27)/b18-16-
InChIKeyHCMGCRJEPOSGNM-VLGSPTGOSA-N
XLogP2.67
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-N-phenylprop-2-enamide
CID 7709920
N-benzyl-3-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyanoprop-2-enamide
CID 52501912
(Z)-3-(4-acetylpiperazin-1-yl)-N-benzyl-2-cyanoprop-2-enamide
CID 108842155
N'-benzyl-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]oxamide
CID 42268601
(Z)-2-cyano-N-[(4-fluorophenyl)methyl]-3-phenylprop-2-enamide
CID 2426715
(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 47086152
(Z)-N-benzyl-2-cyano-3-(3,5-dimethylpiperidin-1-yl)prop-2-enamide
CID 108842221
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-morpholin-4-ylprop-2-enamide
CID 108839574
N-benzyl-5-[4-(4-fluorophenyl)piperazin-1-yl]pyridine-2-carboxamide
CID 109187850
(Z)-3-(4-ethylpiperazin-1-yl)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108854961
(Z)-3-(4-benzylpiperidin-1-yl)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839559
(Z)-2-cyano-N-(3-ethoxypropyl)-3-(4-phenylpiperazin-1-yl)prop-2-enamide
CID 108834207

Frequently Asked Questions

What is the IUPAC name of (Z)-N-benzyl-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-enamide?
The IUPAC name of (Z)-N-benzyl-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-enamide (CID 98369519) is (Z)-N-benzyl-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-enamide.
What is the SMILES notation for (Z)-N-benzyl-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-enamide?
The canonical SMILES for (Z)-N-benzyl-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-enamide is N#C/C(=C/N1CCN(c2ccc(F)cc2)CC1)C(=O)NCc1ccccc1.
What is the InChIKey of (Z)-N-benzyl-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-enamide?
The InChIKey is HCMGCRJEPOSGNM-VLGSPTGOSA-N. The full InChI is InChI=1S/C21H21FN4O/c22-19-6-8-20(9-7-19)26-12-10-25(11-13-26)16-18(14-23)21(27)24-15-17-4-2-1-3-5-17/h1-9,16H,10-13,15H2,(H,24,27)/b18-16-.
What are the key properties of (Z)-N-benzyl-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-enamide?
(Z)-N-benzyl-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-enamide has a molecular weight of 364.42 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-benzyl-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-enamide is sourced from PubChem (CID 98369519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).