1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2,3-difluorophenyl)ethanone;N-[5-[(E)-3-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide;2-(2,3-difluorophenyl)-1-(3-phenylpyrrolidin-1-yl)ethanone;N-[4-[2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]acetamide;N-[5-[(E)-3-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide

C100H102F4N10O14 — CID 160978032

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

1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2,3-difluorophenyl)ethanone;N-[5-[(E)-3-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide;2-(2,3-difluorophenyl)-1-(3-phenylpyrrolidin-1-yl)ethanone;N-[4-[2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]acetamide;N-[5-[(E)-3-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide (PubChem CID 160978032) has the molecular formula C100H102F4N10O14 and a molecular weight of 1743.96 g/mol. Its IUPAC name is 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2,3-difluorophenyl)ethanone;N-[5-[(E)-3-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide;2-(2,3-difluorophenyl)-1-(3-phenylpyrrolidin-1-yl)ethanone;N-[4-[2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]acetamide;N-[5-[(E)-3-[3-(4-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-(2,3-difluorophenyl)ethanone;N-[5-[(E)-3-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide;2-(2,3-difluorophenyl)-1-(3-phenylpyrrolidin-1-yl)ethanone;N-[4-[2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]acetamide;N-[5-[(E)-3-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide
• PubChem CID: 160978032
• Molecular Formula: C100H102F4N10O14
• Molecular Weight: 1743.96 g/mol
• Exact Mass: 1742.75
• IUPAC Name: 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2,3-difluorophenyl)ethanone;N-[5-[(E)-3-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide;2-(2,3-difluorophenyl)-1-(3-phenylpyrrolidin-1-yl)ethanone;N-[4-[2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]acetamide;N-[5-[(E)-3-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide
• SMILES: CC(=O)Nc1ccc(/C=C/C(=O)N2CCC(c3ccc4c(c3)OCO4)C2)cn1.COc1ccc(C2CCN(C(=O)/C=C/c3ccc(NC(C)=O)nc3)C2)cc1.COc1ccc(C2CCN(C(=O)Cc3ccc(NC(C)=O)cc3)C2)cc1.O=C(Cc1cccc(F)c1F)N1CCC(c2ccc3c(c2)OCO3)C1.O=C(Cc1cccc(F)c1F)N1CCC(c2ccccc2)C1
• InChI: InChI=1S/C21H21N3O4.C21H23N3O3.C21H24N2O3.C19H17F2NO3.C18H17F2NO/c1-14(25)23-20-6-2-15(11-22-20)3-7-21(26)24-9-8-17(12-24)16-4-5-18-19(10-16)28-13-27-18;1-15(25)23-20-9-3-16(13-22-20)4-10-21(26)24-12-11-18(14-24)17-5-7-19(27-2)8-6-17;1-15(24)22-19-7-3-16(4-8-19)13-21(25)23-12-11-18(14-23)17-5-9-20(26-2)10-6-17;20-15-3-1-2-13(19(15)21)9-18(23)22-7-6-14(10-22)12-4-5-16-17(8-12)25-11-24-16;19-16-8-4-7-14(18(16)20)11-17(22)21-10-9-15(12-21)13-5-2-1-3-6-13/h2-7,10-11,17H,8-9,12-13H2,1H3,(H,22,23,25);3-10,13,18H,11-12,14H2,1-2H3,(H,22,23,25);3-10,18H,11-14H2,1-2H3,(H,22,24);1-5,8,14H,6-7,9-11H2;1-8,15H,9-12H2/b7-3+;10-4+
• InChIKey: SZDBYAOFVNCMFH-XTOIRXSJSA-N
• XLogP: 15.86
• TPSA: 270.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1743.96
LogP ≤ 5	15.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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-(2,3-difluorophenyl)ethanone;N-[5-[(E)-3-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide;2-(2,3-difluorophenyl)-1-(3-phenylpyrrolidin-1-yl)ethanone;N-[4-[2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]acetamide;N-[5-[(E)-3-[3-(4-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-(2,3-difluorophenyl)ethanone;N-[5-[(E)-3-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide;2-(2,3-difluorophenyl)-1-(3-phenylpyrrolidin-1-yl)ethanone;N-[4-[2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]acetamide;N-[5-[(E)-3-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide (CID 160978032) is 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2,3-difluorophenyl)ethanone;N-[5-[(E)-3-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide;2-(2,3-difluorophenyl)-1-(3-phenylpyrrolidin-1-yl)ethanone;N-[4-[2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]acetamide;N-[5-[(E)-3-[3-(4-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-(2,3-difluorophenyl)ethanone;N-[5-[(E)-3-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide;2-(2,3-difluorophenyl)-1-(3-phenylpyrrolidin-1-yl)ethanone;N-[4-[2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]acetamide;N-[5-[(E)-3-[3-(4-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-(2,3-difluorophenyl)ethanone;N-[5-[(E)-3-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide;2-(2,3-difluorophenyl)-1-(3-phenylpyrrolidin-1-yl)ethanone;N-[4-[2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]acetamide;N-[5-[(E)-3-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide is CC(=O)Nc1ccc(/C=C/C(=O)N2CCC(c3ccc4c(c3)OCO4)C2)cn1.COc1ccc(C2CCN(C(=O)/C=C/c3ccc(NC(C)=O)nc3)C2)cc1.COc1ccc(C2CCN(C(=O)Cc3ccc(NC(C)=O)cc3)C2)cc1.O=C(Cc1cccc(F)c1F)N1CCC(c2ccc3c(c2)OCO3)C1.O=C(Cc1cccc(F)c1F)N1CCC(c2ccccc2)C1.

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

The InChIKey is SZDBYAOFVNCMFH-XTOIRXSJSA-N. The full InChI is InChI=1S/C21H21N3O4.C21H23N3O3.C21H24N2O3.C19H17F2NO3.C18H17F2NO/c1-14(25)23-20-6-2-15(11-22-20)3-7-21(26)24-9-8-17(12-24)16-4-5-18-19(10-16)28-13-27-18;1-15(25)23-20-9-3-16(13-22-20)4-10-21(26)24-12-11-18(14-24)17-5-7-19(27-2)8-6-17;1-15(24)22-19-7-3-16(4-8-19)13-21(25)23-12-11-18(14-23)17-5-9-20(26-2)10-6-17;20-15-3-1-2-13(19(15)21)9-18(23)22-7-6-14(10-22)12-4-5-16-17(8-12)25-11-24-16;19-16-8-4-7-14(18(16)20)11-17(22)21-10-9-15(12-21)13-5-2-1-3-6-13/h2-7,10-11,17H,8-9,12-13H2,1H3,(H,22,23,25);3-10,13,18H,11-12,14H2,1-2H3,(H,22,23,25);3-10,18H,11-14H2,1-2H3,(H,22,24);1-5,8,14H,6-7,9-11H2;1-8,15H,9-12H2/b7-3+;10-4+;;;.

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

1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2,3-difluorophenyl)ethanone;N-[5-[(E)-3-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide;2-(2,3-difluorophenyl)-1-(3-phenylpyrrolidin-1-yl)ethanone;N-[4-[2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]acetamide;N-[5-[(E)-3-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide has a molecular weight of 1743.96 g/mol, XLogP of 15.86, 20 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2,3-difluorophenyl)ethanone;N-[5-[(E)-3-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide;2-(2,3-difluorophenyl)-1-(3-phenylpyrrolidin-1-yl)ethanone;N-[4-[2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]acetamide;N-[5-[(E)-3-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 160978032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).