1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone;2-(2,3-difluorophenyl)-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone;N-[4-[2-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]acetamide;N-[4-[2-oxo-2-(3-phenylpyrrolidin-1-yl)ethyl]phenyl]acetamide;N-[5-[(E)-3-oxo-3-[3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]prop-1-enyl]-2-pyridinyl]acetamide

C96H100ClF3N10O12S — CID 160641278

About 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone;2-(2,3-difluorophenyl)-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone;N-[4-[2-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]acetamide;N-[4-[2-oxo-2-(3-phenylpyrrolidin-1-yl)ethyl]phenyl]acetamide;N-[5-[(E)-3-oxo-3-[3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]prop-1-enyl]-2-pyridinyl]acetamide

1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone;2-(2,3-difluorophenyl)-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone;N-[4-[2-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]acetamide;N-[4-[2-oxo-2-(3-phenylpyrrolidin-1-yl)ethyl]phenyl]acetamide;N-[5-[(E)-3-oxo-3-[3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]prop-1-enyl]-2-pyridinyl]acetamide (PubChem CID 160641278) has the molecular formula C96H100ClF3N10O12S and a molecular weight of 1710.43 g/mol. Its IUPAC name is 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone;2-(2,3-difluorophenyl)-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone;N-[4-[2-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]acetamide;N-[4-[2-oxo-2-(3-phenylpyrrolidin-1-yl)ethyl]phenyl]acetamide;N-[5-[(E)-3-oxo-3-[3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]prop-1-enyl]-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone;2-(2,3-difluorophenyl)-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone;N-[4-[2-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]acetamide;N-[4-[2-oxo-2-(3-phenylpyrrolidin-1-yl)ethyl]phenyl]acetamide;N-[5-[(E)-3-oxo-3-[3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]prop-1-enyl]-2-pyridinyl]acetamide
• PubChem CID: 160641278
• Molecular Formula: C96H100ClF3N10O12S
• Molecular Weight: 1710.43 g/mol
• Exact Mass: 1708.69
• IUPAC Name: 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone;2-(2,3-difluorophenyl)-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone;N-[4-[2-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]acetamide;N-[4-[2-oxo-2-(3-phenylpyrrolidin-1-yl)ethyl]phenyl]acetamide;N-[5-[(E)-3-oxo-3-[3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]prop-1-enyl]-2-pyridinyl]acetamide
• SMILES: CC(=O)Nc1ccc(/C=C/C(=O)N2CCC(c3nccs3)C2)cn1.CC(=O)Nc1ccc(CC(=O)N2CCC(c3ccccc3)C2)cc1.COc1ccccc1C1CCN(C(=O)Cc2ccc(NC(C)=O)cc2)C1.COc1ccccc1C1CCN(C(=O)Cc2cccc(F)c2F)C1.O=C(Cc1c(F)cccc1Cl)N1CCC(c2ccc3c(c2)OCO3)C1
• InChI: InChI=1S/C21H24N2O3.C20H22N2O2.C19H17ClFNO3.C19H19F2NO2.C17H18N4O2S/c1-15(24)22-18-9-7-16(8-10-18)13-21(25)23-12-11-17(14-23)19-5-3-4-6-20(19)26-2;1-15(23)21-19-9-7-16(8-10-19)13-20(24)22-12-11-18(14-22)17-5-3-2-4-6-17;20-15-2-1-3-16(21)14(15)9-19(23)22-7-6-13(10-22)12-4-5-17-18(8-12)25-11-24-17;1-24-17-8-3-2-6-15(17)14-9-10-22(12-14)18(23)11-13-5-4-7-16(20)19(13)21;1-12(22)20-15-4-2-13(10-19-15)3-5-16(23)21-8-6-14(11-21)17-18-7-9-24-17/h3-10,17H,11-14H2,1-2H3,(H,22,24);2-10,18H,11-14H2,1H3,(H,21,23);1-5,8,13H,6-7,9-11H2;2-8,14H,9-12H2,1H3;2-5,7,9-10,14H,6,8,11H2,1H3,(H,19,20,22)/b;;;;5-3+
• InChIKey: RJFAMHJYXXUBIJ-CQYWNUPRSA-N
• XLogP: 16.24
• TPSA: 251.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1710.43
LogP ≤ 5	16.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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-chloro-6-fluorophenyl)ethanone;2-(2,3-difluorophenyl)-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone;N-[4-[2-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]acetamide;N-[4-[2-oxo-2-(3-phenylpyrrolidin-1-yl)ethyl]phenyl]acetamide;N-[5-[(E)-3-oxo-3-[3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]prop-1-enyl]-2-pyridinyl]acetamide?

The IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone;2-(2,3-difluorophenyl)-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone;N-[4-[2-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]acetamide;N-[4-[2-oxo-2-(3-phenylpyrrolidin-1-yl)ethyl]phenyl]acetamide;N-[5-[(E)-3-oxo-3-[3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]prop-1-enyl]-2-pyridinyl]acetamide (CID 160641278) is 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone;2-(2,3-difluorophenyl)-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone;N-[4-[2-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]acetamide;N-[4-[2-oxo-2-(3-phenylpyrrolidin-1-yl)ethyl]phenyl]acetamide;N-[5-[(E)-3-oxo-3-[3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]prop-1-enyl]-2-pyridinyl]acetamide.

What is the SMILES notation for 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone;2-(2,3-difluorophenyl)-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone;N-[4-[2-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]acetamide;N-[4-[2-oxo-2-(3-phenylpyrrolidin-1-yl)ethyl]phenyl]acetamide;N-[5-[(E)-3-oxo-3-[3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]prop-1-enyl]-2-pyridinyl]acetamide?

The canonical SMILES for 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone;2-(2,3-difluorophenyl)-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone;N-[4-[2-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]acetamide;N-[4-[2-oxo-2-(3-phenylpyrrolidin-1-yl)ethyl]phenyl]acetamide;N-[5-[(E)-3-oxo-3-[3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]prop-1-enyl]-2-pyridinyl]acetamide is CC(=O)Nc1ccc(/C=C/C(=O)N2CCC(c3nccs3)C2)cn1.CC(=O)Nc1ccc(CC(=O)N2CCC(c3ccccc3)C2)cc1.COc1ccccc1C1CCN(C(=O)Cc2ccc(NC(C)=O)cc2)C1.COc1ccccc1C1CCN(C(=O)Cc2cccc(F)c2F)C1.O=C(Cc1c(F)cccc1Cl)N1CCC(c2ccc3c(c2)OCO3)C1.

What is the InChIKey of 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone;2-(2,3-difluorophenyl)-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone;N-[4-[2-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]acetamide;N-[4-[2-oxo-2-(3-phenylpyrrolidin-1-yl)ethyl]phenyl]acetamide;N-[5-[(E)-3-oxo-3-[3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]prop-1-enyl]-2-pyridinyl]acetamide?

The InChIKey is RJFAMHJYXXUBIJ-CQYWNUPRSA-N. The full InChI is InChI=1S/C21H24N2O3.C20H22N2O2.C19H17ClFNO3.C19H19F2NO2.C17H18N4O2S/c1-15(24)22-18-9-7-16(8-10-18)13-21(25)23-12-11-17(14-23)19-5-3-4-6-20(19)26-2;1-15(23)21-19-9-7-16(8-10-19)13-20(24)22-12-11-18(14-22)17-5-3-2-4-6-17;20-15-2-1-3-16(21)14(15)9-19(23)22-7-6-13(10-22)12-4-5-17-18(8-12)25-11-24-17;1-24-17-8-3-2-6-15(17)14-9-10-22(12-14)18(23)11-13-5-4-7-16(20)19(13)21;1-12(22)20-15-4-2-13(10-19-15)3-5-16(23)21-8-6-14(11-21)17-18-7-9-24-17/h3-10,17H,11-14H2,1-2H3,(H,22,24);2-10,18H,11-14H2,1H3,(H,21,23);1-5,8,13H,6-7,9-11H2;2-8,14H,9-12H2,1H3;2-5,7,9-10,14H,6,8,11H2,1H3,(H,19,20,22)/b;;;;5-3+.

What are the key properties of 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone;2-(2,3-difluorophenyl)-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone;N-[4-[2-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]acetamide;N-[4-[2-oxo-2-(3-phenylpyrrolidin-1-yl)ethyl]phenyl]acetamide;N-[5-[(E)-3-oxo-3-[3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]prop-1-enyl]-2-pyridinyl]acetamide?

1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone;2-(2,3-difluorophenyl)-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone;N-[4-[2-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]acetamide;N-[4-[2-oxo-2-(3-phenylpyrrolidin-1-yl)ethyl]phenyl]acetamide;N-[5-[(E)-3-oxo-3-[3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]prop-1-enyl]-2-pyridinyl]acetamide has a molecular weight of 1710.43 g/mol, XLogP of 16.24, 20 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone;2-(2,3-difluorophenyl)-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone;N-[4-[2-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]acetamide;N-[4-[2-oxo-2-(3-phenylpyrrolidin-1-yl)ethyl]phenyl]acetamide;N-[5-[(E)-3-oxo-3-[3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]prop-1-enyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 160641278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).