1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone;2-(2-chlorophenyl)-1-[3-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone;2-(2-fluorophenyl)-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone;N-[5-[(E)-3-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide

C78H81Cl2FN6O10 — CID 158858452

About 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone;2-(2-chlorophenyl)-1-[3-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone;2-(2-fluorophenyl)-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone;N-[5-[(E)-3-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide

1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone;2-(2-chlorophenyl)-1-[3-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone;2-(2-fluorophenyl)-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone;N-[5-[(E)-3-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide (PubChem CID 158858452) has the molecular formula C78H81Cl2FN6O10 and a molecular weight of 1352.44 g/mol. Its IUPAC name is 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone;2-(2-chlorophenyl)-1-[3-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone;2-(2-fluorophenyl)-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone;N-[5-[(E)-3-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone;2-(2-chlorophenyl)-1-[3-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone;2-(2-fluorophenyl)-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone;N-[5-[(E)-3-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide
• PubChem CID: 158858452
• Molecular Formula: C78H81Cl2FN6O10
• Molecular Weight: 1352.44 g/mol
• Exact Mass: 1350.54
• IUPAC Name: 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone;2-(2-chlorophenyl)-1-[3-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone;2-(2-fluorophenyl)-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone;N-[5-[(E)-3-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide
• SMILES: COc1ccc(C2CCN(C(=O)Cc3ccccc3Cl)C2)cc1.COc1ccccc1C1CCN(C(=O)/C=C/c2ccc(NC(C)=O)nc2)C1.COc1ccccc1C1CCN(C(=O)Cc2ccccc2F)C1.O=C(Cc1ccccc1Cl)N1CCC(c2ccc3c(c2)OCO3)C1
• InChI: InChI=1S/C21H23N3O3.C19H18ClNO3.C19H20ClNO2.C19H20FNO2/c1-15(25)23-20-9-7-16(13-22-20)8-10-21(26)24-12-11-17(14-24)18-5-3-4-6-19(18)27-2;20-16-4-2-1-3-14(16)10-19(22)21-8-7-15(11-21)13-5-6-17-18(9-13)24-12-23-17;1-23-17-8-6-14(7-9-17)16-10-11-21(13-16)19(22)12-15-4-2-3-5-18(15)20;1-23-18-9-5-3-7-16(18)15-10-11-21(13-15)19(22)12-14-6-2-4-8-17(14)20/h3-10,13,17H,11-12,14H2,1-2H3,(H,22,23,25);1-6,9,15H,7-8,10-12H2;2-9,16H,10-13H2,1H3;2-9,15H,10-13H2,1H3/b10-8+
• InChIKey: JAIXAQBIFRBXQM-WDMODZRLSA-N
• XLogP: 14.01
• TPSA: 169.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1352.44
LogP ≤ 5	14.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone;2-(2-chlorophenyl)-1-[3-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone;2-(2-fluorophenyl)-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone;N-[5-[(E)-3-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide?

The IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone;2-(2-chlorophenyl)-1-[3-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone;2-(2-fluorophenyl)-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone;N-[5-[(E)-3-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide (CID 158858452) is 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone;2-(2-chlorophenyl)-1-[3-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone;2-(2-fluorophenyl)-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone;N-[5-[(E)-3-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide.

What is the SMILES notation for 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone;2-(2-chlorophenyl)-1-[3-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone;2-(2-fluorophenyl)-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone;N-[5-[(E)-3-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide?

The canonical SMILES for 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone;2-(2-chlorophenyl)-1-[3-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone;2-(2-fluorophenyl)-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone;N-[5-[(E)-3-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide is COc1ccc(C2CCN(C(=O)Cc3ccccc3Cl)C2)cc1.COc1ccccc1C1CCN(C(=O)/C=C/c2ccc(NC(C)=O)nc2)C1.COc1ccccc1C1CCN(C(=O)Cc2ccccc2F)C1.O=C(Cc1ccccc1Cl)N1CCC(c2ccc3c(c2)OCO3)C1.

What is the InChIKey of 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone;2-(2-chlorophenyl)-1-[3-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone;2-(2-fluorophenyl)-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone;N-[5-[(E)-3-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide?

The InChIKey is JAIXAQBIFRBXQM-WDMODZRLSA-N. The full InChI is InChI=1S/C21H23N3O3.C19H18ClNO3.C19H20ClNO2.C19H20FNO2/c1-15(25)23-20-9-7-16(13-22-20)8-10-21(26)24-12-11-17(14-24)18-5-3-4-6-19(18)27-2;20-16-4-2-1-3-14(16)10-19(22)21-8-7-15(11-21)13-5-6-17-18(9-13)24-12-23-17;1-23-17-8-6-14(7-9-17)16-10-11-21(13-16)19(22)12-15-4-2-3-5-18(15)20;1-23-18-9-5-3-7-16(18)15-10-11-21(13-15)19(22)12-14-6-2-4-8-17(14)20/h3-10,13,17H,11-12,14H2,1-2H3,(H,22,23,25);1-6,9,15H,7-8,10-12H2;2-9,16H,10-13H2,1H3;2-9,15H,10-13H2,1H3/b10-8+;;;.

What are the key properties of 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone;2-(2-chlorophenyl)-1-[3-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone;2-(2-fluorophenyl)-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone;N-[5-[(E)-3-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide?

1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone;2-(2-chlorophenyl)-1-[3-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone;2-(2-fluorophenyl)-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone;N-[5-[(E)-3-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide has a molecular weight of 1352.44 g/mol, XLogP of 14.01, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone;2-(2-chlorophenyl)-1-[3-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone;2-(2-fluorophenyl)-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone;N-[5-[(E)-3-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 158858452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).