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

C24H27ClFN3O2 — CID 10003548

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

N-[5-chloro-2-[(E)-3-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide (PubChem CID 10003548) has the molecular formula C24H27ClFN3O2 and a molecular weight of 443.95 g/mol. Its IUPAC name is N-[5-chloro-2-[(E)-3-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[5-chloro-2-[(E)-3-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide
• PubChem CID: 10003548
• Molecular Formula: C24H27ClFN3O2
• Molecular Weight: 443.95 g/mol
• Exact Mass: 443.18
• IUPAC Name: N-[5-chloro-2-[(E)-3-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide
• SMILES: CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1C[C@@H](C)N(Cc2ccc(F)cc2)C[C@@H]1C
• InChI: InChI=1S/C24H27ClFN3O2/c1-16-14-29(17(2)13-28(16)15-19-4-9-22(26)10-5-19)24(31)11-7-20-6-8-21(25)12-23(20)27-18(3)30/h4-12,16-17H,13-15H2,1-3H3,(H,27,30)/b11-7+/t16-,17+/m1/s1
• InChIKey: MDORNLMADCVHFZ-QZKWLWDQSA-N
• XLogP: 4.57
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.95
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-2-[(E)-3-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide?

The IUPAC name of N-[5-chloro-2-[(E)-3-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide (CID 10003548) is N-[5-chloro-2-[(E)-3-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide.

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

The canonical SMILES for N-[5-chloro-2-[(E)-3-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide is CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1C[C@@H](C)N(Cc2ccc(F)cc2)C[C@@H]1C.

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

The InChIKey is MDORNLMADCVHFZ-QZKWLWDQSA-N. The full InChI is InChI=1S/C24H27ClFN3O2/c1-16-14-29(17(2)13-28(16)15-19-4-9-22(26)10-5-19)24(31)11-7-20-6-8-21(25)12-23(20)27-18(3)30/h4-12,16-17H,13-15H2,1-3H3,(H,27,30)/b11-7+/t16-,17+/m1/s1.

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

N-[5-chloro-2-[(E)-3-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide has a molecular weight of 443.95 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-2-[(E)-3-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide is sourced from PubChem (CID 10003548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).