methyl 4-[[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]amino]benzoate

C22H21FN4O3 — CID 108854944

IUPACmethyl 4-[[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]amino]benzoate
SMILESCOC(=O)c1ccc(N/C=C(/C#N)C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H21FN4O3/c1-30-22(29)16-2-6-19(7-3-16)25-15-17(14-24)21(28)27-12-10-26(11-13-27)20-8-4-18(23)5-9-20/h2-9,15,25H,10-13H2,1H3/b17-15-
InChIKeySNZVTWBFPJFYMR-ICFOKQHNSA-N
MW408.43 g/mol
LogP2.78
Rot. Bonds5

About methyl 4-[[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]amino]benzoate

methyl 4-[[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]amino]benzoate (PubChem CID 108854944) has the molecular formula C22H21FN4O3 and a molecular weight of 408.43 g/mol. Its IUPAC name is methyl 4-[[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]amino]benzoate
PubChem CID108854944
Molecular FormulaC22H21FN4O3
Molecular Weight408.43 g/mol
Exact Mass408.16
IUPAC Namemethyl 4-[[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]amino]benzoate
SMILESCOC(=O)c1ccc(N/C=C(/C#N)C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H21FN4O3/c1-30-22(29)16-2-6-19(7-3-16)25-15-17(14-24)21(28)27-12-10-26(11-13-27)20-8-4-18(23)5-9-20/h2-9,15,25H,10-13H2,1H3/b17-15-
InChIKeySNZVTWBFPJFYMR-ICFOKQHNSA-N
XLogP2.78
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]amino]benzoate with MolForge

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Related Compounds

(Z)-3-(4-chloroanilino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108854848
methyl 4-[[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]amino]benzoate
CID 108819995
(Z)-2-(4-methylpiperazine-1-carbonyl)-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enenitrile
CID 108861976
(Z)-3-(3,4-dimethylanilino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108854897
(Z)-3-[4-(4-methylpiperazin-1-yl)anilino]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862349
(Z)-3-(cyclopropylamino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108854994
(Z)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enenitrile
CID 108854800
(Z)-3-(2-tert-butylanilino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108854968
methyl 4-[[(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]amino]benzoate
CID 108830796
(Z)-3-(2-chloroethylamino)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]prop-2-enenitrile
CID 108854831
methyl 3-[[(Z)-2-cyano-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]amino]benzoate
CID 108862090
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(4-methoxyanilino)prop-2-enenitrile
CID 108841012

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]amino]benzoate?
The IUPAC name of methyl 4-[[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]amino]benzoate (CID 108854944) is methyl 4-[[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]amino]benzoate is COC(=O)c1ccc(N/C=C(/C#N)C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of methyl 4-[[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]amino]benzoate?
The InChIKey is SNZVTWBFPJFYMR-ICFOKQHNSA-N. The full InChI is InChI=1S/C22H21FN4O3/c1-30-22(29)16-2-6-19(7-3-16)25-15-17(14-24)21(28)27-12-10-26(11-13-27)20-8-4-18(23)5-9-20/h2-9,15,25H,10-13H2,1H3/b17-15-.
What are the key properties of methyl 4-[[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]amino]benzoate?
methyl 4-[[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]amino]benzoate has a molecular weight of 408.43 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]amino]benzoate is sourced from PubChem (CID 108854944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).