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

C20H19ClFN5O — CID 108859803

IUPAC(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-enamide
SMILESN#C/C(=C/N1CCN(c2ccccc2F)CC1)C(=O)Nc1ccc(N)cc1Cl
InChIInChI=1S/C20H19ClFN5O/c21-16-11-15(24)5-6-18(16)25-20(28)14(12-23)13-26-7-9-27(10-8-26)19-4-2-1-3-17(19)22/h1-6,11,13H,7-10,24H2,(H,25,28)/b14-13-
InChIKeyYMPDJSJJRJNFJW-YPKPFQOOSA-N
MW399.86 g/mol
LogP3.23
Rot. Bonds4

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

(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-enamide (PubChem CID 108859803) has the molecular formula C20H19ClFN5O and a molecular weight of 399.86 g/mol. Its IUPAC name is (Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-enamide
PubChem CID108859803
Molecular FormulaC20H19ClFN5O
Molecular Weight399.86 g/mol
Exact Mass399.13
IUPAC Name(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-enamide
SMILESN#C/C(=C/N1CCN(c2ccccc2F)CC1)C(=O)Nc1ccc(N)cc1Cl
InChIInChI=1S/C20H19ClFN5O/c21-16-11-15(24)5-6-18(16)25-20(28)14(12-23)13-26-7-9-27(10-8-26)19-4-2-1-3-17(19)22/h1-6,11,13H,7-10,24H2,(H,25,28)/b14-13-
InChIKeyYMPDJSJJRJNFJW-YPKPFQOOSA-N
XLogP3.23
TPSA85.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.86
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(4-methylpiperazin-1-yl)prop-2-enamide
CID 108859451
(Z)-2-cyano-3-[4-(2-fluorophenyl)piperazin-1-yl]-N-(2-methoxyphenyl)prop-2-enamide
CID 108821196
(Z)-N-(2-chloroethyl)-2-cyano-3-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-enamide
CID 108854654
(Z)-3-[4-(2-fluorophenyl)piperazin-1-yl]-2-(piperazine-1-carbonyl)prop-2-enenitrile
CID 108820078
2-[[(Z)-2-cyano-3-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846458
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide
CID 108859625
(Z)-3-[4-(2-fluorophenyl)piperazin-1-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843847
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(2-methylanilino)prop-2-enamide
CID 108859233
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide
CID 108825640
(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860234
(Z)-N-(2-chlorophenyl)-2-cyano-3-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enamide
CID 108824419
(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-hydroxyphenyl)prop-2-enamide
CID 108855389

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-enamide?
The IUPAC name of (Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-enamide (CID 108859803) is (Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-enamide.
What is the SMILES notation for (Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-enamide?
The canonical SMILES for (Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-enamide is N#C/C(=C/N1CCN(c2ccccc2F)CC1)C(=O)Nc1ccc(N)cc1Cl.
What is the InChIKey of (Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-enamide?
The InChIKey is YMPDJSJJRJNFJW-YPKPFQOOSA-N. The full InChI is InChI=1S/C20H19ClFN5O/c21-16-11-15(24)5-6-18(16)25-20(28)14(12-23)13-26-7-9-27(10-8-26)19-4-2-1-3-17(19)22/h1-6,11,13H,7-10,24H2,(H,25,28)/b14-13-.
What are the key properties of (Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-enamide?
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-enamide has a molecular weight of 399.86 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-enamide is sourced from PubChem (CID 108859803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).