2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclopent-2-en-1-yl-3-methyl-2-oxopiperidin-3-yl]acetic acid

C25H25Cl2NO3 — CID 67999874

About 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclopent-2-en-1-yl-3-methyl-2-oxopiperidin-3-yl]acetic acid

2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclopent-2-en-1-yl-3-methyl-2-oxopiperidin-3-yl]acetic acid (PubChem CID 67999874) has the molecular formula C25H25Cl2NO3 and a molecular weight of 458.39 g/mol. Its IUPAC name is 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclopent-2-en-1-yl-3-methyl-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclopent-2-en-1-yl-3-methyl-2-oxopiperidin-3-yl]acetic acid
• PubChem CID: 67999874
• Molecular Formula: C25H25Cl2NO3
• Molecular Weight: 458.39 g/mol
• Exact Mass: 457.12
• IUPAC Name: 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclopent-2-en-1-yl-3-methyl-2-oxopiperidin-3-yl]acetic acid
• SMILES: C[C@@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(C2C=CCC2)C1=O
• InChI: InChI=1S/C25H25Cl2NO3/c1-25(15-22(29)30)14-21(17-5-4-6-19(27)13-17)23(16-9-11-18(26)12-10-16)28(24(25)31)20-7-2-3-8-20/h2,4-7,9-13,20-21,23H,3,8,14-15H2,1H3,(H,29,30)/t20?,21-,23-,25+/m1/s1
• InChIKey: KLZRNGHXSXJFGI-IUBNBQIUSA-N
• XLogP: 6.25
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.39
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclopent-2-en-1-yl-3-methyl-2-oxopiperidin-3-yl]acetic acid?

The IUPAC name of 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclopent-2-en-1-yl-3-methyl-2-oxopiperidin-3-yl]acetic acid (CID 67999874) is 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclopent-2-en-1-yl-3-methyl-2-oxopiperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclopent-2-en-1-yl-3-methyl-2-oxopiperidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclopent-2-en-1-yl-3-methyl-2-oxopiperidin-3-yl]acetic acid is C[C@@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(C2C=CCC2)C1=O.

What is the InChIKey of 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclopent-2-en-1-yl-3-methyl-2-oxopiperidin-3-yl]acetic acid?

The InChIKey is KLZRNGHXSXJFGI-IUBNBQIUSA-N. The full InChI is InChI=1S/C25H25Cl2NO3/c1-25(15-22(29)30)14-21(17-5-4-6-19(27)13-17)23(16-9-11-18(26)12-10-16)28(24(25)31)20-7-2-3-8-20/h2,4-7,9-13,20-21,23H,3,8,14-15H2,1H3,(H,29,30)/t20?,21-,23-,25+/m1/s1.

What are the key properties of 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclopent-2-en-1-yl-3-methyl-2-oxopiperidin-3-yl]acetic acid?

2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclopent-2-en-1-yl-3-methyl-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 458.39 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-cyclopent-2-en-1-yl-3-methyl-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 67999874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).