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

C25H29ClFN3O3 — CID 10390122

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

N-[5-chloro-2-[(E)-3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]acetamide (PubChem CID 10390122) has the molecular formula C25H29ClFN3O3 and a molecular weight of 473.98 g/mol. Its IUPAC name is N-[5-chloro-2-[(E)-3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]acetamide.

Molecular Properties

• Compound Name: N-[5-chloro-2-[(E)-3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]acetamide
• PubChem CID: 10390122
• Molecular Formula: C25H29ClFN3O3
• Molecular Weight: 473.98 g/mol
• Exact Mass: 473.19
• IUPAC Name: N-[5-chloro-2-[(E)-3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]acetamide
• SMILES: COc1cc(/C=C/C(=O)N2C[C@H](C)N(Cc3ccc(F)cc3)C[C@H]2C)c(NC(C)=O)cc1Cl
• InChI: InChI=1S/C25H29ClFN3O3/c1-16-14-30(17(2)13-29(16)15-19-5-8-21(27)9-6-19)25(32)10-7-20-11-24(33-4)22(26)12-23(20)28-18(3)31/h5-12,16-17H,13-15H2,1-4H3,(H,28,31)/b10-7+/t16-,17+/m0/s1
• InChIKey: TXFDENXEXABBDW-NGXUEJOTSA-N
• XLogP: 4.58
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.98
LogP ≤ 5	4.58
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-2-[(E)-3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]acetamide?

The IUPAC name of N-[5-chloro-2-[(E)-3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]acetamide (CID 10390122) is N-[5-chloro-2-[(E)-3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]acetamide.

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

The canonical SMILES for N-[5-chloro-2-[(E)-3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]acetamide is COc1cc(/C=C/C(=O)N2C[C@H](C)N(Cc3ccc(F)cc3)C[C@H]2C)c(NC(C)=O)cc1Cl.

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

The InChIKey is TXFDENXEXABBDW-NGXUEJOTSA-N. The full InChI is InChI=1S/C25H29ClFN3O3/c1-16-14-30(17(2)13-29(16)15-19-5-8-21(27)9-6-19)25(32)10-7-20-11-24(33-4)22(26)12-23(20)28-18(3)31/h5-12,16-17H,13-15H2,1-4H3,(H,28,31)/b10-7+/t16-,17+/m0/s1.

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

N-[5-chloro-2-[(E)-3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]acetamide has a molecular weight of 473.98 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-2-[(E)-3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-4-methoxyphenyl]acetamide is sourced from PubChem (CID 10390122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).