2-chloro-2,2-dideuterio-1-(2,2,3,3,4,6,7-heptadeuterio-1-benzofuran-5-yl)ethanone;2-[(3S)-2,2,3,4,4,5,5-heptadeuterio-1-[1,1-dideuterio-2-(2,2,3,3,4,6,7-heptadeuterio-1-benzofuran-5-yl)-2-oxoethyl]pyrrolidin-3-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)acetamide;2-[(3S)-2,2,3,4,4,5,5-heptadeuteriopyrrolidin-3-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)acetamide

C56H57ClN4O6 — CID 161188696

About 2-chloro-2,2-dideuterio-1-(2,2,3,3,4,6,7-heptadeuterio-1-benzofuran-5-yl)ethanone;2-[(3S)-2,2,3,4,4,5,5-heptadeuterio-1-[1,1-dideuterio-2-(2,2,3,3,4,6,7-heptadeuterio-1-benzofuran-5-yl)-2-oxoethyl]pyrrolidin-3-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)acetamide;2-[(3S)-2,2,3,4,4,5,5-heptadeuteriopyrrolidin-3-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)acetamide

2-chloro-2,2-dideuterio-1-(2,2,3,3,4,6,7-heptadeuterio-1-benzofuran-5-yl)ethanone;2-[(3S)-2,2,3,4,4,5,5-heptadeuterio-1-[1,1-dideuterio-2-(2,2,3,3,4,6,7-heptadeuterio-1-benzofuran-5-yl)-2-oxoethyl]pyrrolidin-3-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)acetamide;2-[(3S)-2,2,3,4,4,5,5-heptadeuteriopyrrolidin-3-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)acetamide (PubChem CID 161188696) has the molecular formula C56H57ClN4O6 and a molecular weight of 969.86 g/mol. Its IUPAC name is 2-chloro-2,2-dideuterio-1-(2,2,3,3,4,6,7-heptadeuterio-1-benzofuran-5-yl)ethanone;2-[(3S)-2,2,3,4,4,5,5-heptadeuterio-1-[1,1-dideuterio-2-(2,2,3,3,4,6,7-heptadeuterio-1-benzofuran-5-yl)-2-oxoethyl]pyrrolidin-3-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)acetamide;2-[(3S)-2,2,3,4,4,5,5-heptadeuteriopyrrolidin-3-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)acetamide.

Molecular Properties

• Compound Name: 2-chloro-2,2-dideuterio-1-(2,2,3,3,4,6,7-heptadeuterio-1-benzofuran-5-yl)ethanone;2-[(3S)-2,2,3,4,4,5,5-heptadeuterio-1-[1,1-dideuterio-2-(2,2,3,3,4,6,7-heptadeuterio-1-benzofuran-5-yl)-2-oxoethyl]pyrrolidin-3-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)acetamide;2-[(3S)-2,2,3,4,4,5,5-heptadeuteriopyrrolidin-3-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)acetamide
• PubChem CID: 161188696
• Molecular Formula: C56H57ClN4O6
• Molecular Weight: 969.86 g/mol
• Exact Mass: 968.72
• IUPAC Name: 2-chloro-2,2-dideuterio-1-(2,2,3,3,4,6,7-heptadeuterio-1-benzofuran-5-yl)ethanone;2-[(3S)-2,2,3,4,4,5,5-heptadeuterio-1-[1,1-dideuterio-2-(2,2,3,3,4,6,7-heptadeuterio-1-benzofuran-5-yl)-2-oxoethyl]pyrrolidin-3-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)acetamide;2-[(3S)-2,2,3,4,4,5,5-heptadeuteriopyrrolidin-3-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)acetamide
• SMILES: [2H]c1c([2H])c(C(=O)C([2H])([2H])Cl)c([2H])c2c1OC([2H])([2H])C2([2H])[2H].[2H]c1c([2H])c([2H])c(C(C(N)=O)(c2c([2H])c([2H])c([2H])c([2H])c2[2H])[C@@]2([2H])C([2H])([2H])N(C([2H])([2H])C(=O)c3c([2H])c([2H])c4c(c3[2H])C([2H])([2H])C([2H])([2H])O4)C([2H])([2H])C2([2H])[2H])c([2H])c1[2H].[2H]c1c([2H])c([2H])c(C(C(N)=O)(c2c([2H])c([2H])c([2H])c([2H])c2[2H])[C@@]2([2H])C([2H])([2H])NC([2H])([2H])C2([2H])[2H])c([2H])c1[2H]
• InChI: InChI=1S/C28H28N2O3.C18H20N2O.C10H9ClO2/c29-27(32)28(22-7-3-1-4-8-22,23-9-5-2-6-10-23)24-13-15-30(18-24)19-25(31)20-11-12-26-21(17-20)14-16-33-26;19-17(21)18(16-11-12-20-13-16,14-7-3-1-4-8-14)15-9-5-2-6-10-15;11-6-9(12)7-1-2-10-8(5-7)3-4-13-10/h1-12,17,24H,13-16,18-19H2,(H2,29,32);1-10,16,20H,11-13H2,(H2,19,21);1-2,5H,3-4,6H2/t24-;16-;/m11./s1/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D2,14D2,15D2,16D2,17D,18D2,19D2,24D;1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D2,12D2,13D2,16D;1D,2D,3D2,4D2,5D,6D2
• InChIKey: UTKVGCCARFCNTH-BGDDORHSSA-N
• XLogP: 7.71
• TPSA: 154.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.86
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2,2-dideuterio-1-(2,2,3,3,4,6,7-heptadeuterio-1-benzofuran-5-yl)ethanone;2-[(3S)-2,2,3,4,4,5,5-heptadeuterio-1-[1,1-dideuterio-2-(2,2,3,3,4,6,7-heptadeuterio-1-benzofuran-5-yl)-2-oxoethyl]pyrrolidin-3-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)acetamide;2-[(3S)-2,2,3,4,4,5,5-heptadeuteriopyrrolidin-3-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)acetamide?

The IUPAC name of 2-chloro-2,2-dideuterio-1-(2,2,3,3,4,6,7-heptadeuterio-1-benzofuran-5-yl)ethanone;2-[(3S)-2,2,3,4,4,5,5-heptadeuterio-1-[1,1-dideuterio-2-(2,2,3,3,4,6,7-heptadeuterio-1-benzofuran-5-yl)-2-oxoethyl]pyrrolidin-3-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)acetamide;2-[(3S)-2,2,3,4,4,5,5-heptadeuteriopyrrolidin-3-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)acetamide (CID 161188696) is 2-chloro-2,2-dideuterio-1-(2,2,3,3,4,6,7-heptadeuterio-1-benzofuran-5-yl)ethanone;2-[(3S)-2,2,3,4,4,5,5-heptadeuterio-1-[1,1-dideuterio-2-(2,2,3,3,4,6,7-heptadeuterio-1-benzofuran-5-yl)-2-oxoethyl]pyrrolidin-3-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)acetamide;2-[(3S)-2,2,3,4,4,5,5-heptadeuteriopyrrolidin-3-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)acetamide.

What is the SMILES notation for 2-chloro-2,2-dideuterio-1-(2,2,3,3,4,6,7-heptadeuterio-1-benzofuran-5-yl)ethanone;2-[(3S)-2,2,3,4,4,5,5-heptadeuterio-1-[1,1-dideuterio-2-(2,2,3,3,4,6,7-heptadeuterio-1-benzofuran-5-yl)-2-oxoethyl]pyrrolidin-3-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)acetamide;2-[(3S)-2,2,3,4,4,5,5-heptadeuteriopyrrolidin-3-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)acetamide?

The canonical SMILES for 2-chloro-2,2-dideuterio-1-(2,2,3,3,4,6,7-heptadeuterio-1-benzofuran-5-yl)ethanone;2-[(3S)-2,2,3,4,4,5,5-heptadeuterio-1-[1,1-dideuterio-2-(2,2,3,3,4,6,7-heptadeuterio-1-benzofuran-5-yl)-2-oxoethyl]pyrrolidin-3-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)acetamide;2-[(3S)-2,2,3,4,4,5,5-heptadeuteriopyrrolidin-3-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)acetamide is [2H]c1c([2H])c(C(=O)C([2H])([2H])Cl)c([2H])c2c1OC([2H])([2H])C2([2H])[2H].[2H]c1c([2H])c([2H])c(C(C(N)=O)(c2c([2H])c([2H])c([2H])c([2H])c2[2H])[C@@]2([2H])C([2H])([2H])N(C([2H])([2H])C(=O)c3c([2H])c([2H])c4c(c3[2H])C([2H])([2H])C([2H])([2H])O4)C([2H])([2H])C2([2H])[2H])c([2H])c1[2H].[2H]c1c([2H])c([2H])c(C(C(N)=O)(c2c([2H])c([2H])c([2H])c([2H])c2[2H])[C@@]2([2H])C([2H])([2H])NC([2H])([2H])C2([2H])[2H])c([2H])c1[2H].

What is the InChIKey of 2-chloro-2,2-dideuterio-1-(2,2,3,3,4,6,7-heptadeuterio-1-benzofuran-5-yl)ethanone;2-[(3S)-2,2,3,4,4,5,5-heptadeuterio-1-[1,1-dideuterio-2-(2,2,3,3,4,6,7-heptadeuterio-1-benzofuran-5-yl)-2-oxoethyl]pyrrolidin-3-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)acetamide;2-[(3S)-2,2,3,4,4,5,5-heptadeuteriopyrrolidin-3-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)acetamide?

The InChIKey is UTKVGCCARFCNTH-BGDDORHSSA-N. The full InChI is InChI=1S/C28H28N2O3.C18H20N2O.C10H9ClO2/c29-27(32)28(22-7-3-1-4-8-22,23-9-5-2-6-10-23)24-13-15-30(18-24)19-25(31)20-11-12-26-21(17-20)14-16-33-26;19-17(21)18(16-11-12-20-13-16,14-7-3-1-4-8-14)15-9-5-2-6-10-15;11-6-9(12)7-1-2-10-8(5-7)3-4-13-10/h1-12,17,24H,13-16,18-19H2,(H2,29,32);1-10,16,20H,11-13H2,(H2,19,21);1-2,5H,3-4,6H2/t24-;16-;/m11./s1/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D2,14D2,15D2,16D2,17D,18D2,19D2,24D;1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D2,12D2,13D2,16D;1D,2D,3D2,4D2,5D,6D2.

What are the key properties of 2-chloro-2,2-dideuterio-1-(2,2,3,3,4,6,7-heptadeuterio-1-benzofuran-5-yl)ethanone;2-[(3S)-2,2,3,4,4,5,5-heptadeuterio-1-[1,1-dideuterio-2-(2,2,3,3,4,6,7-heptadeuterio-1-benzofuran-5-yl)-2-oxoethyl]pyrrolidin-3-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)acetamide;2-[(3S)-2,2,3,4,4,5,5-heptadeuteriopyrrolidin-3-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)acetamide?

2-chloro-2,2-dideuterio-1-(2,2,3,3,4,6,7-heptadeuterio-1-benzofuran-5-yl)ethanone;2-[(3S)-2,2,3,4,4,5,5-heptadeuterio-1-[1,1-dideuterio-2-(2,2,3,3,4,6,7-heptadeuterio-1-benzofuran-5-yl)-2-oxoethyl]pyrrolidin-3-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)acetamide;2-[(3S)-2,2,3,4,4,5,5-heptadeuteriopyrrolidin-3-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)acetamide has a molecular weight of 969.86 g/mol, XLogP of 7.71, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-2,2-dideuterio-1-(2,2,3,3,4,6,7-heptadeuterio-1-benzofuran-5-yl)ethanone;2-[(3S)-2,2,3,4,4,5,5-heptadeuterio-1-[1,1-dideuterio-2-(2,2,3,3,4,6,7-heptadeuterio-1-benzofuran-5-yl)-2-oxoethyl]pyrrolidin-3-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)acetamide;2-[(3S)-2,2,3,4,4,5,5-heptadeuteriopyrrolidin-3-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)acetamide is sourced from PubChem (CID 161188696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).