1-(4-chlorophenyl)-3-[[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]piperidin-2-one

C23H25ClFN3O — CID 54102788

IUPAC1-(4-chlorophenyl)-3-[[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]piperidin-2-one
SMILESCN1CCN(c2ccc(F)cc2C=C2CCCN(c3ccc(Cl)cc3)C2=O)CC1
InChIInChI=1S/C23H25ClFN3O/c1-26-11-13-27(14-12-26)22-9-6-20(25)16-18(22)15-17-3-2-10-28(23(17)29)21-7-4-19(24)5-8-21/h4-9,15-16H,2-3,10-14H2,1H3
InChIKeyNBRKHSQLNPOVMR-UHFFFAOYSA-N
MW413.92 g/mol
LogP4.44
Rot. Bonds3

About 1-(4-chlorophenyl)-3-[[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]piperidin-2-one

1-(4-chlorophenyl)-3-[[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]piperidin-2-one (PubChem CID 54102788) has the molecular formula C23H25ClFN3O and a molecular weight of 413.92 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]piperidin-2-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]piperidin-2-one
PubChem CID54102788
Molecular FormulaC23H25ClFN3O
Molecular Weight413.92 g/mol
Exact Mass413.17
IUPAC Name1-(4-chlorophenyl)-3-[[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]piperidin-2-one
SMILESCN1CCN(c2ccc(F)cc2C=C2CCCN(c3ccc(Cl)cc3)C2=O)CC1
InChIInChI=1S/C23H25ClFN3O/c1-26-11-13-27(14-12-26)22-9-6-20(25)16-18(22)15-17-3-2-10-28(23(17)29)21-7-4-19(24)5-8-21/h4-9,15-16H,2-3,10-14H2,1H3
InChIKeyNBRKHSQLNPOVMR-UHFFFAOYSA-N
XLogP4.44
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.92
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]piperidin-2-one?
The IUPAC name of 1-(4-chlorophenyl)-3-[[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]piperidin-2-one (CID 54102788) is 1-(4-chlorophenyl)-3-[[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]piperidin-2-one.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]piperidin-2-one?
The canonical SMILES for 1-(4-chlorophenyl)-3-[[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]piperidin-2-one is CN1CCN(c2ccc(F)cc2C=C2CCCN(c3ccc(Cl)cc3)C2=O)CC1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]piperidin-2-one?
The InChIKey is NBRKHSQLNPOVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN3O/c1-26-11-13-27(14-12-26)22-9-6-20(25)16-18(22)15-17-3-2-10-28(23(17)29)21-7-4-19(24)5-8-21/h4-9,15-16H,2-3,10-14H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-3-[[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]piperidin-2-one?
1-(4-chlorophenyl)-3-[[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]piperidin-2-one has a molecular weight of 413.92 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]piperidin-2-one is sourced from PubChem (CID 54102788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).