(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)prop-2-enamide

C22H23FN4O2 — CID 108858189

IUPAC(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)prop-2-enamide
SMILESCOc1ccc(C)cc1NC(=O)/C(C#N)=C\N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H23FN4O2/c1-16-3-8-21(29-2)20(13-16)25-22(28)17(14-24)15-26-9-11-27(12-10-26)19-6-4-18(23)5-7-19/h3-8,13,15H,9-12H2,1-2H3,(H,25,28)/b17-15-
InChIKeyHPXQLFVQRFBRRK-ICFOKQHNSA-N
MW394.45 g/mol
LogP3.31
Rot. Bonds5

About (Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)prop-2-enamide

(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)prop-2-enamide (PubChem CID 108858189) has the molecular formula C22H23FN4O2 and a molecular weight of 394.45 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)prop-2-enamide
PubChem CID108858189
Molecular FormulaC22H23FN4O2
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC Name(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)prop-2-enamide
SMILESCOc1ccc(C)cc1NC(=O)/C(C#N)=C\N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H23FN4O2/c1-16-3-8-21(29-2)20(13-16)25-22(28)17(14-24)15-26-9-11-27(12-10-26)19-6-4-18(23)5-7-19/h3-8,13,15H,9-12H2,1-2H3,(H,25,28)/b17-15-
InChIKeyHPXQLFVQRFBRRK-ICFOKQHNSA-N
XLogP3.31
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(Z)-2-cyano-N-(2-methoxy-5-methylphenyl)-3-(4-phenylpiperazin-1-yl)prop-2-enamide
CID 108858374
(Z)-2-cyano-3-[4-(2-fluorophenyl)piperazin-1-yl]-N-(2-methoxyphenyl)prop-2-enamide
CID 108821196
(E)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-N-phenylprop-2-enamide
CID 7709920
(Z)-2-cyano-N-(2,5-dimethoxyphenyl)-3-morpholin-4-ylprop-2-enamide
CID 108850336
(Z)-2-cyano-N-(2,5-dimethoxyphenyl)-3-piperazin-1-ylprop-2-enamide
CID 108850272
3-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 109027353
ethyl 1-[(Z)-2-cyano-3-(2-methoxy-5-methylanilino)-3-oxoprop-1-enyl]piperidine-3-carboxylate
CID 108858243
(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847382
(Z)-2-cyano-N-(4-methoxyphenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide
CID 108828618
(Z)-2-cyano-N-(4-methylphenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide
CID 108817437
(E)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 17280394
1-[(Z)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]piperidine-4-carboxamide
CID 108821177

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)prop-2-enamide (CID 108858189) is (Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)prop-2-enamide is COc1ccc(C)cc1NC(=O)/C(C#N)=C\N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of (Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)prop-2-enamide?
The InChIKey is HPXQLFVQRFBRRK-ICFOKQHNSA-N. The full InChI is InChI=1S/C22H23FN4O2/c1-16-3-8-21(29-2)20(13-16)25-22(28)17(14-24)15-26-9-11-27(12-10-26)19-6-4-18(23)5-7-19/h3-8,13,15H,9-12H2,1-2H3,(H,25,28)/b17-15-.
What are the key properties of (Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)prop-2-enamide?
(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)prop-2-enamide has a molecular weight of 394.45 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)prop-2-enamide is sourced from PubChem (CID 108858189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).