1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-fluoro-3-methylphenyl)ethanone;2-(2-chlorophenyl)-1-[3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethanone;2-(2,3-difluorophenyl)-1-(3-phenylpyrrolidin-1-yl)ethanone;N-[4-[2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]acetamide

C74H76ClF3N6O8S — CID 159994865

About 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-fluoro-3-methylphenyl)ethanone;2-(2-chlorophenyl)-1-[3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethanone;2-(2,3-difluorophenyl)-1-(3-phenylpyrrolidin-1-yl)ethanone;N-[4-[2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]acetamide

1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-fluoro-3-methylphenyl)ethanone;2-(2-chlorophenyl)-1-[3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethanone;2-(2,3-difluorophenyl)-1-(3-phenylpyrrolidin-1-yl)ethanone;N-[4-[2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]acetamide (PubChem CID 159994865) has the molecular formula C74H76ClF3N6O8S and a molecular weight of 1301.97 g/mol. Its IUPAC name is 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-fluoro-3-methylphenyl)ethanone;2-(2-chlorophenyl)-1-[3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethanone;2-(2,3-difluorophenyl)-1-(3-phenylpyrrolidin-1-yl)ethanone;N-[4-[2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-fluoro-3-methylphenyl)ethanone;2-(2-chlorophenyl)-1-[3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethanone;2-(2,3-difluorophenyl)-1-(3-phenylpyrrolidin-1-yl)ethanone;N-[4-[2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]acetamide
• PubChem CID: 159994865
• Molecular Formula: C74H76ClF3N6O8S
• Molecular Weight: 1301.97 g/mol
• Exact Mass: 1300.51
• IUPAC Name: 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-fluoro-3-methylphenyl)ethanone;2-(2-chlorophenyl)-1-[3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethanone;2-(2,3-difluorophenyl)-1-(3-phenylpyrrolidin-1-yl)ethanone;N-[4-[2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]acetamide
• SMILES: COc1ccc(C2CCN(C(=O)Cc3ccc(NC(C)=O)cc3)C2)cc1.Cc1cccc(CC(=O)N2CCC(c3ccc4c(c3)OCO4)C2)c1F.O=C(Cc1cccc(F)c1F)N1CCC(c2ccccc2)C1.O=C(Cc1ccccc1Cl)N1CCC(c2nccs2)C1
• InChI: InChI=1S/C21H24N2O3.C20H20FNO3.C18H17F2NO.C15H15ClN2OS/c1-15(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;1-13-3-2-4-15(20(13)21)10-19(23)22-8-7-16(11-22)14-5-6-17-18(9-14)25-12-24-17;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;16-13-4-2-1-3-11(13)9-14(19)18-7-5-12(10-18)15-17-6-8-20-15/h3-10,18H,11-14H2,1-2H3,(H,22,24);2-6,9,16H,7-8,10-12H2,1H3;1-8,15H,9-12H2;1-4,6,8,12H,5,7,9-10H2
• InChIKey: OHKIYCDQWFIDLE-UHFFFAOYSA-N
• XLogP: 13.51
• TPSA: 150.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1301.97
LogP ≤ 5	13.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-fluoro-3-methylphenyl)ethanone;2-(2-chlorophenyl)-1-[3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethanone;2-(2,3-difluorophenyl)-1-(3-phenylpyrrolidin-1-yl)ethanone;N-[4-[2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]acetamide?

The IUPAC name of 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-fluoro-3-methylphenyl)ethanone;2-(2-chlorophenyl)-1-[3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethanone;2-(2,3-difluorophenyl)-1-(3-phenylpyrrolidin-1-yl)ethanone;N-[4-[2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]acetamide (CID 159994865) is 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-fluoro-3-methylphenyl)ethanone;2-(2-chlorophenyl)-1-[3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethanone;2-(2,3-difluorophenyl)-1-(3-phenylpyrrolidin-1-yl)ethanone;N-[4-[2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]acetamide.

What is the SMILES notation for 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-fluoro-3-methylphenyl)ethanone;2-(2-chlorophenyl)-1-[3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethanone;2-(2,3-difluorophenyl)-1-(3-phenylpyrrolidin-1-yl)ethanone;N-[4-[2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]acetamide?

The canonical SMILES for 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-fluoro-3-methylphenyl)ethanone;2-(2-chlorophenyl)-1-[3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethanone;2-(2,3-difluorophenyl)-1-(3-phenylpyrrolidin-1-yl)ethanone;N-[4-[2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]acetamide is COc1ccc(C2CCN(C(=O)Cc3ccc(NC(C)=O)cc3)C2)cc1.Cc1cccc(CC(=O)N2CCC(c3ccc4c(c3)OCO4)C2)c1F.O=C(Cc1cccc(F)c1F)N1CCC(c2ccccc2)C1.O=C(Cc1ccccc1Cl)N1CCC(c2nccs2)C1.

What is the InChIKey of 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-fluoro-3-methylphenyl)ethanone;2-(2-chlorophenyl)-1-[3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethanone;2-(2,3-difluorophenyl)-1-(3-phenylpyrrolidin-1-yl)ethanone;N-[4-[2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]acetamide?

The InChIKey is OHKIYCDQWFIDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3.C20H20FNO3.C18H17F2NO.C15H15ClN2OS/c1-15(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;1-13-3-2-4-15(20(13)21)10-19(23)22-8-7-16(11-22)14-5-6-17-18(9-14)25-12-24-17;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;16-13-4-2-1-3-11(13)9-14(19)18-7-5-12(10-18)15-17-6-8-20-15/h3-10,18H,11-14H2,1-2H3,(H,22,24);2-6,9,16H,7-8,10-12H2,1H3;1-8,15H,9-12H2;1-4,6,8,12H,5,7,9-10H2.

What are the key properties of 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-fluoro-3-methylphenyl)ethanone;2-(2-chlorophenyl)-1-[3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethanone;2-(2,3-difluorophenyl)-1-(3-phenylpyrrolidin-1-yl)ethanone;N-[4-[2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]acetamide?

1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-fluoro-3-methylphenyl)ethanone;2-(2-chlorophenyl)-1-[3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethanone;2-(2,3-difluorophenyl)-1-(3-phenylpyrrolidin-1-yl)ethanone;N-[4-[2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]acetamide has a molecular weight of 1301.97 g/mol, XLogP of 13.51, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-fluoro-3-methylphenyl)ethanone;2-(2-chlorophenyl)-1-[3-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethanone;2-(2,3-difluorophenyl)-1-(3-phenylpyrrolidin-1-yl)ethanone;N-[4-[2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]acetamide is sourced from PubChem (CID 159994865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).