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

C16H18ClFN4O — CID 108854654

IUPAC(Z)-N-(2-chloroethyl)-2-cyano-3-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-enamide
SMILESN#C/C(=C/N1CCN(c2ccccc2F)CC1)C(=O)NCCCl
InChIInChI=1S/C16H18ClFN4O/c17-5-6-20-16(23)13(11-19)12-21-7-9-22(10-8-21)15-4-2-1-3-14(15)18/h1-4,12H,5-10H2,(H,20,23)/b13-12-
InChIKeyGLYRBTMXGVYKHX-SEYXRHQNSA-N
MW336.80 g/mol
LogP1.71
Rot. Bonds5

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

(Z)-N-(2-chloroethyl)-2-cyano-3-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-enamide (PubChem CID 108854654) has the molecular formula C16H18ClFN4O and a molecular weight of 336.80 g/mol. Its IUPAC name is (Z)-N-(2-chloroethyl)-2-cyano-3-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(2-chloroethyl)-2-cyano-3-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-enamide
PubChem CID108854654
Molecular FormulaC16H18ClFN4O
Molecular Weight336.80 g/mol
Exact Mass336.12
IUPAC Name(Z)-N-(2-chloroethyl)-2-cyano-3-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-enamide
SMILESN#C/C(=C/N1CCN(c2ccccc2F)CC1)C(=O)NCCCl
InChIInChI=1S/C16H18ClFN4O/c17-5-6-20-16(23)13(11-19)12-21-7-9-22(10-8-21)15-4-2-1-3-14(15)18/h1-4,12H,5-10H2,(H,20,23)/b13-12-
InChIKeyGLYRBTMXGVYKHX-SEYXRHQNSA-N
XLogP1.71
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

N-(2-chloroethyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetamide
CID 108514030
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-(2-fluorophenyl)piperazin-1-yl]prop-2-enamide
CID 108859803
(Z)-3-(4-benzhydrylpiperazin-1-yl)-N-(2-chloroethyl)-2-cyanoprop-2-enamide
CID 108854399
(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-methylpiperazin-1-yl)prop-2-enamide
CID 108854478
(Z)-N-(3-chloropropyl)-2-cyano-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enamide
CID 108854250
(Z)-3-[4-(2-fluorophenyl)piperazin-1-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843847
(Z)-3-[4-(2-fluorophenyl)piperazin-1-yl]-2-(piperazine-1-carbonyl)prop-2-enenitrile
CID 108820078
3-[[(Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-enoyl]amino]propanoic acid
CID 108817790
(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-N-(3-chloropropyl)-2-cyanoprop-2-enamide
CID 108854343
(Z)-3-(4-benzylpiperazin-1-yl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 98344666

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(2-chloroethyl)-2-cyano-3-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-enamide?
The IUPAC name of (Z)-N-(2-chloroethyl)-2-cyano-3-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-enamide (CID 108854654) is (Z)-N-(2-chloroethyl)-2-cyano-3-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-enamide.
What is the SMILES notation for (Z)-N-(2-chloroethyl)-2-cyano-3-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-enamide?
The canonical SMILES for (Z)-N-(2-chloroethyl)-2-cyano-3-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-enamide is N#C/C(=C/N1CCN(c2ccccc2F)CC1)C(=O)NCCCl.
What is the InChIKey of (Z)-N-(2-chloroethyl)-2-cyano-3-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-enamide?
The InChIKey is GLYRBTMXGVYKHX-SEYXRHQNSA-N. The full InChI is InChI=1S/C16H18ClFN4O/c17-5-6-20-16(23)13(11-19)12-21-7-9-22(10-8-21)15-4-2-1-3-14(15)18/h1-4,12H,5-10H2,(H,20,23)/b13-12-.
What are the key properties of (Z)-N-(2-chloroethyl)-2-cyano-3-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-enamide?
(Z)-N-(2-chloroethyl)-2-cyano-3-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-enamide has a molecular weight of 336.80 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(2-chloroethyl)-2-cyano-3-[4-(2-fluorophenyl)piperazin-1-yl]prop-2-enamide is sourced from PubChem (CID 108854654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).