(Z)-2-cyano-N-(4-fluorophenyl)-3-(4-formylpiperazin-1-yl)prop-2-enamide

C15H15FN4O2 — CID 108852001

IUPAC(Z)-2-cyano-N-(4-fluorophenyl)-3-(4-formylpiperazin-1-yl)prop-2-enamide
SMILESN#C/C(=C/N1CCN(C=O)CC1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C15H15FN4O2/c16-13-1-3-14(4-2-13)18-15(22)12(9-17)10-19-5-7-20(11-21)8-6-19/h1-4,10-11H,5-8H2,(H,18,22)/b12-10-
InChIKeyVTXNLZWPEXTWQB-BENRWUELSA-N
MW302.31 g/mol
LogP0.95
Rot. Bonds4

About (Z)-2-cyano-N-(4-fluorophenyl)-3-(4-formylpiperazin-1-yl)prop-2-enamide

(Z)-2-cyano-N-(4-fluorophenyl)-3-(4-formylpiperazin-1-yl)prop-2-enamide (PubChem CID 108852001) has the molecular formula C15H15FN4O2 and a molecular weight of 302.31 g/mol. Its IUPAC name is (Z)-2-cyano-N-(4-fluorophenyl)-3-(4-formylpiperazin-1-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(4-fluorophenyl)-3-(4-formylpiperazin-1-yl)prop-2-enamide
PubChem CID108852001
Molecular FormulaC15H15FN4O2
Molecular Weight302.31 g/mol
Exact Mass302.12
IUPAC Name(Z)-2-cyano-N-(4-fluorophenyl)-3-(4-formylpiperazin-1-yl)prop-2-enamide
SMILESN#C/C(=C/N1CCN(C=O)CC1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C15H15FN4O2/c16-13-1-3-14(4-2-13)18-15(22)12(9-17)10-19-5-7-20(11-21)8-6-19/h1-4,10-11H,5-8H2,(H,18,22)/b12-10-
InChIKeyVTXNLZWPEXTWQB-BENRWUELSA-N
XLogP0.95
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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)-2-cyano-N-(4-fluorophenyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide
CID 108852104
(E)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-N-phenylprop-2-enamide
CID 7709920
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-piperazin-1-ylprop-2-enamide
CID 108827245
(Z)-N-(4-chlorophenyl)-2-cyano-3-piperidin-1-ylprop-2-enamide
CID 108860772
(Z)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 98369566
(Z)-3-anilino-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 108851908
(Z)-2-cyano-N-(4-methoxyphenyl)-3-(4-methylpiperazin-1-yl)prop-2-enamide
CID 98348176
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide
CID 108827595
methyl 4-[(Z)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108827598
methyl 2-[[(Z)-2-cyano-3-(4-formylpiperazin-1-yl)prop-2-enoyl]amino]benzoate
CID 108851633
4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoic acid
CID 108823231
(Z)-N-(4-acetylphenyl)-2-cyano-3-(4-phenylpiperazin-1-yl)prop-2-enamide
CID 108856509

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(4-fluorophenyl)-3-(4-formylpiperazin-1-yl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(4-fluorophenyl)-3-(4-formylpiperazin-1-yl)prop-2-enamide (CID 108852001) is (Z)-2-cyano-N-(4-fluorophenyl)-3-(4-formylpiperazin-1-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(4-fluorophenyl)-3-(4-formylpiperazin-1-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(4-fluorophenyl)-3-(4-formylpiperazin-1-yl)prop-2-enamide is N#C/C(=C/N1CCN(C=O)CC1)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of (Z)-2-cyano-N-(4-fluorophenyl)-3-(4-formylpiperazin-1-yl)prop-2-enamide?
The InChIKey is VTXNLZWPEXTWQB-BENRWUELSA-N. The full InChI is InChI=1S/C15H15FN4O2/c16-13-1-3-14(4-2-13)18-15(22)12(9-17)10-19-5-7-20(11-21)8-6-19/h1-4,10-11H,5-8H2,(H,18,22)/b12-10-.
What are the key properties of (Z)-2-cyano-N-(4-fluorophenyl)-3-(4-formylpiperazin-1-yl)prop-2-enamide?
(Z)-2-cyano-N-(4-fluorophenyl)-3-(4-formylpiperazin-1-yl)prop-2-enamide has a molecular weight of 302.31 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(4-fluorophenyl)-3-(4-formylpiperazin-1-yl)prop-2-enamide is sourced from PubChem (CID 108852001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).