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

C24H24ClF4N3O3 — CID 91436300

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

N-[3-chloro-2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 91436300) has the molecular formula C24H24ClF4N3O3 and a molecular weight of 513.92 g/mol. Its IUPAC name is N-[3-chloro-2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-chloro-2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]acetamide
• PubChem CID: 91436300
• Molecular Formula: C24H24ClF4N3O3
• Molecular Weight: 513.92 g/mol
• Exact Mass: 513.14
• IUPAC Name: N-[3-chloro-2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(OC(F)(F)F)c(Cl)c1C=CC(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C
• InChI: InChI=1S/C24H24ClF4N3O3/c1-15-13-31(14-17-3-5-18(26)6-4-17)11-12-32(15)22(34)10-7-19-20(30-16(2)33)8-9-21(23(19)25)35-24(27,28)29/h3-10,15H,11-14H2,1-2H3,(H,30,33)/t15-/m1/s1
• InChIKey: VFHCUPQLKLLLGJ-OAHLLOKOSA-N
• XLogP: 5.08
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.92
LogP ≤ 5	5.08
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-[3-chloro-2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]acetamide?

The IUPAC name of N-[3-chloro-2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]acetamide (CID 91436300) is N-[3-chloro-2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]acetamide.

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

The canonical SMILES for N-[3-chloro-2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]acetamide is CC(=O)Nc1ccc(OC(F)(F)F)c(Cl)c1C=CC(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C.

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

The InChIKey is VFHCUPQLKLLLGJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H24ClF4N3O3/c1-15-13-31(14-17-3-5-18(26)6-4-17)11-12-32(15)22(34)10-7-19-20(30-16(2)33)8-9-21(23(19)25)35-24(27,28)29/h3-10,15H,11-14H2,1-2H3,(H,30,33)/t15-/m1/s1.

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

N-[3-chloro-2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 513.92 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-2-[3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 91436300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).