1-cyclopropyl-4-[(E)-3-(4-fluorophenyl)-2-methylprop-2-enoyl]piperazine-2-carbonitrile

C18H20FN3O — CID 132965549

IUPAC1-cyclopropyl-4-[(E)-3-(4-fluorophenyl)-2-methylprop-2-enoyl]piperazine-2-carbonitrile
SMILESC/C(=C\c1ccc(F)cc1)C(=O)N1CCN(C2CC2)C(C#N)C1
InChIInChI=1S/C18H20FN3O/c1-13(10-14-2-4-15(19)5-3-14)18(23)21-8-9-22(16-6-7-16)17(11-20)12-21/h2-5,10,16-17H,6-9,12H2,1H3/b13-10+
InChIKeyLNWJAZPEAPXMHS-JLHYYAGUSA-N
MW313.38 g/mol
LogP2.43
Rot. Bonds3

About 1-cyclopropyl-4-[(E)-3-(4-fluorophenyl)-2-methylprop-2-enoyl]piperazine-2-carbonitrile

1-cyclopropyl-4-[(E)-3-(4-fluorophenyl)-2-methylprop-2-enoyl]piperazine-2-carbonitrile (PubChem CID 132965549) has the molecular formula C18H20FN3O and a molecular weight of 313.38 g/mol. Its IUPAC name is 1-cyclopropyl-4-[(E)-3-(4-fluorophenyl)-2-methylprop-2-enoyl]piperazine-2-carbonitrile.

Molecular Properties

Compound Name1-cyclopropyl-4-[(E)-3-(4-fluorophenyl)-2-methylprop-2-enoyl]piperazine-2-carbonitrile
PubChem CID132965549
Molecular FormulaC18H20FN3O
Molecular Weight313.38 g/mol
Exact Mass313.16
IUPAC Name1-cyclopropyl-4-[(E)-3-(4-fluorophenyl)-2-methylprop-2-enoyl]piperazine-2-carbonitrile
SMILESC/C(=C\c1ccc(F)cc1)C(=O)N1CCN(C2CC2)C(C#N)C1
InChIInChI=1S/C18H20FN3O/c1-13(10-14-2-4-15(19)5-3-14)18(23)21-8-9-22(16-6-7-16)17(11-20)12-21/h2-5,10,16-17H,6-9,12H2,1H3/b13-10+
InChIKeyLNWJAZPEAPXMHS-JLHYYAGUSA-N
XLogP2.43
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-fluorophenyl)-2-methylprop-2-en-1-one
CID 91943349
1-[(Z)-3-(4-fluorophenyl)-2-methylprop-2-enoyl]piperidine-3-carboxylic acid
CID 86782489
(E)-1-[3-(4-fluorophenyl)-4-methylpiperazin-1-yl]-2-methyl-3-phenylprop-2-en-1-one
CID 110617340
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-methyl-3-phenylprop-2-en-1-one
CID 889083
(Z)-1-[4-(4-fluorophenyl)piperazin-1-yl]-2-methyl-3-phenylprop-2-en-1-one
CID 889084
4-(4-cyano-2,6-difluorobenzoyl)-1-cyclopropylpiperazine-2-carbonitrile
CID 154750103
N-[[4-[3-(4-fluorophenyl)-2-methylprop-2-enoyl]morpholin-2-yl]methyl]acetamide
CID 91943104
5-cyclohexyl-1-[(E)-3-(4-fluorophenyl)-2-methylprop-2-enoyl]piperidine-3-carboxylic acid;ethane
CID 170620272
3-(4-fluorophenyl)-2-methyl-1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 71862195
(Z)-1-[3-(hydroxymethyl)piperidin-1-yl]-2-methyl-3-(4-methylphenyl)prop-2-en-1-one
CID 110005888
(E)-3-(4-chlorophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one
CID 110026533
ethanol;(E)-3-(4-fluorophenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 21179251

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-4-[(E)-3-(4-fluorophenyl)-2-methylprop-2-enoyl]piperazine-2-carbonitrile?
The IUPAC name of 1-cyclopropyl-4-[(E)-3-(4-fluorophenyl)-2-methylprop-2-enoyl]piperazine-2-carbonitrile (CID 132965549) is 1-cyclopropyl-4-[(E)-3-(4-fluorophenyl)-2-methylprop-2-enoyl]piperazine-2-carbonitrile.
What is the SMILES notation for 1-cyclopropyl-4-[(E)-3-(4-fluorophenyl)-2-methylprop-2-enoyl]piperazine-2-carbonitrile?
The canonical SMILES for 1-cyclopropyl-4-[(E)-3-(4-fluorophenyl)-2-methylprop-2-enoyl]piperazine-2-carbonitrile is C/C(=C\c1ccc(F)cc1)C(=O)N1CCN(C2CC2)C(C#N)C1.
What is the InChIKey of 1-cyclopropyl-4-[(E)-3-(4-fluorophenyl)-2-methylprop-2-enoyl]piperazine-2-carbonitrile?
The InChIKey is LNWJAZPEAPXMHS-JLHYYAGUSA-N. The full InChI is InChI=1S/C18H20FN3O/c1-13(10-14-2-4-15(19)5-3-14)18(23)21-8-9-22(16-6-7-16)17(11-20)12-21/h2-5,10,16-17H,6-9,12H2,1H3/b13-10+.
What are the key properties of 1-cyclopropyl-4-[(E)-3-(4-fluorophenyl)-2-methylprop-2-enoyl]piperazine-2-carbonitrile?
1-cyclopropyl-4-[(E)-3-(4-fluorophenyl)-2-methylprop-2-enoyl]piperazine-2-carbonitrile has a molecular weight of 313.38 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-4-[(E)-3-(4-fluorophenyl)-2-methylprop-2-enoyl]piperazine-2-carbonitrile is sourced from PubChem (CID 132965549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).