N-[5-chloro-4-cyano-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide

C24H24ClFN4O2 — CID 58683718

About N-[5-chloro-4-cyano-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide

N-[5-chloro-4-cyano-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide (PubChem CID 58683718) has the molecular formula C24H24ClFN4O2 and a molecular weight of 454.93 g/mol. Its IUPAC name is N-[5-chloro-4-cyano-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[5-chloro-4-cyano-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide
• PubChem CID: 58683718
• Molecular Formula: C24H24ClFN4O2
• Molecular Weight: 454.93 g/mol
• Exact Mass: 454.16
• IUPAC Name: N-[5-chloro-4-cyano-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide
• SMILES: CC(=O)Nc1cc(Cl)c(C#N)cc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C
• InChI: InChI=1S/C24H24ClFN4O2/c1-16-14-29(15-18-3-6-21(26)7-4-18)9-10-30(16)24(32)8-5-19-11-20(13-27)22(25)12-23(19)28-17(2)31/h3-8,11-12,16H,9-10,14-15H2,1-2H3,(H,28,31)/b8-5+/t16-/m1/s1
• InChIKey: WQEXEUBTAAZZPM-CDVVCGDMSA-N
• XLogP: 4.06
• TPSA: 76.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.93
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-cyano-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide?

The IUPAC name of N-[5-chloro-4-cyano-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide (CID 58683718) is N-[5-chloro-4-cyano-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide.

What is the SMILES notation for N-[5-chloro-4-cyano-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide?

The canonical SMILES for N-[5-chloro-4-cyano-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide is CC(=O)Nc1cc(Cl)c(C#N)cc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C.

What is the InChIKey of N-[5-chloro-4-cyano-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide?

The InChIKey is WQEXEUBTAAZZPM-CDVVCGDMSA-N. The full InChI is InChI=1S/C24H24ClFN4O2/c1-16-14-29(15-18-3-6-21(26)7-4-18)9-10-30(16)24(32)8-5-19-11-20(13-27)22(25)12-23(19)28-17(2)31/h3-8,11-12,16H,9-10,14-15H2,1-2H3,(H,28,31)/b8-5+/t16-/m1/s1.

What are the key properties of N-[5-chloro-4-cyano-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide?

N-[5-chloro-4-cyano-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide has a molecular weight of 454.93 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-4-cyano-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide is sourced from PubChem (CID 58683718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).