methyl (2S,4R)-1-[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate

C28H31ClFN3O5 — CID 10325095

About methyl (2S,4R)-1-[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate

methyl (2S,4R)-1-[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 10325095) has the molecular formula C28H31ClFN3O5 and a molecular weight of 544.02 g/mol. Its IUPAC name is methyl (2S,4R)-1-[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,4R)-1-[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate
• PubChem CID: 10325095
• Molecular Formula: C28H31ClFN3O5
• Molecular Weight: 544.02 g/mol
• Exact Mass: 543.19
• IUPAC Name: methyl (2S,4R)-1-[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate
• SMILES: COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)c1cc(Cl)ccc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C
• InChI: InChI=1S/C28H31ClFN3O5/c1-18-15-31(16-19-3-8-22(30)9-4-19)11-12-32(18)26(35)10-6-20-5-7-21(29)13-24(20)27(36)33-17-23(34)14-25(33)28(37)38-2/h3-10,13,18,23,25,34H,11-12,14-17H2,1-2H3/b10-6+/t18-,23-,25+/m1/s1
• InChIKey: IYBYDKQYPMIBPG-XFSDTALMSA-N
• XLogP: 2.97
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.02
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate?

The IUPAC name of methyl (2S,4R)-1-[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate (CID 10325095) is methyl (2S,4R)-1-[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate.

What is the SMILES notation for methyl (2S,4R)-1-[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate?

The canonical SMILES for methyl (2S,4R)-1-[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)c1cc(Cl)ccc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C.

What is the InChIKey of methyl (2S,4R)-1-[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate?

The InChIKey is IYBYDKQYPMIBPG-XFSDTALMSA-N. The full InChI is InChI=1S/C28H31ClFN3O5/c1-18-15-31(16-19-3-8-22(30)9-4-19)11-12-32(18)26(35)10-6-20-5-7-21(29)13-24(20)27(36)33-17-23(34)14-25(33)28(37)38-2/h3-10,13,18,23,25,34H,11-12,14-17H2,1-2H3/b10-6+/t18-,23-,25+/m1/s1.

What are the key properties of methyl (2S,4R)-1-[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate?

methyl (2S,4R)-1-[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 544.02 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4R)-1-[5-chloro-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 10325095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).