8-(cyclohexen-1-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;deuterio(fluoro)methane;2-(dimethylamino)acetic acid;2-(dimethylamino)-1-[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;methane;2,2,2-trifluoroacetaldehyde

C₅₅H₇₁F₆N₁₁O₆ — CID 161327838

About 8-(cyclohexen-1-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;deuterio(fluoro)methane;2-(dimethylamino)acetic acid;2-(dimethylamino)-1-[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;methane;2,2,2-trifluoroacetaldehyde

8-(cyclohexen-1-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;deuterio(fluoro)methane;2-(dimethylamino)acetic acid;2-(dimethylamino)-1-[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;methane;2,2,2-trifluoroacetaldehyde (PubChem CID 161327838) has the molecular formula C₅₅H₇₁F₆N₁₁O₆ and a molecular weight of 1098.24 g/mol. Its IUPAC name is 8-(cyclohexen-1-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;deuterio(fluoro)methane;2-(dimethylamino)acetic acid;2-(dimethylamino)-1-[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;methane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 8-(cyclohexen-1-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;deuterio(fluoro)methane;2-(dimethylamino)acetic acid;2-(dimethylamino)-1-[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;methane;2,2,2-trifluoroacetaldehyde
• PubChem CID: 161327838
• Molecular Formula: C₅₅H₇₁F₆N₁₁O₆
• Molecular Weight: 1098.24 g/mol
• Exact Mass: 1097.56
• IUPAC Name: 8-(cyclohexen-1-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;deuterio(fluoro)methane;2-(dimethylamino)acetic acid;2-(dimethylamino)-1-[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;methane;2,2,2-trifluoroacetaldehyde
• SMILES: C.CN(C)CC(=O)N1CC=C(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.CN(C)CC(=O)O.Fc1ccc2c(c1CCc1ncc(C3=CCCCC3)c3nncn13)CCO2.O=CC(F)(F)F.[2H]CC.[2H]CF
• InChI: InChI=1S/C24H27FN6O2.C21H21FN4O.C4H9NO2.C2HF3O.C2H6.CH3F.CH4/c1-29(2)14-23(32)30-10-7-16(8-11-30)19-13-26-22(31-15-27-28-24(19)31)6-3-17-18-9-12-33-21(18)5-4-20(17)25;22-18-7-8-19-16(10-11-27-19)15(18)6-9-20-23-12-17(14-4-2-1-3-5-14)21-25-24-13-26(20)21;1-5(2)3-4(6)7;3-2(4,5)1-6;2*1-2;/h4-5,7,13,15H,3,6,8-12,14H2,1-2H3;4,7-8,12-13H,1-3,5-6,9-11H2;3H2,1-2H3,(H,6,7);1H;1-2H3;1H3;1H4/i;;;;2*1D
• InChIKey: VKZWUJMBEPNMSJ-WHACKLGWSA-N
• XLogP: 8.73
• TPSA: 185.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1098.24
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(cyclohexen-1-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;deuterio(fluoro)methane;2-(dimethylamino)acetic acid;2-(dimethylamino)-1-[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;methane;2,2,2-trifluoroacetaldehyde?

The IUPAC name of 8-(cyclohexen-1-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;deuterio(fluoro)methane;2-(dimethylamino)acetic acid;2-(dimethylamino)-1-[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;methane;2,2,2-trifluoroacetaldehyde (CID 161327838) is 8-(cyclohexen-1-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;deuterio(fluoro)methane;2-(dimethylamino)acetic acid;2-(dimethylamino)-1-[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;methane;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for 8-(cyclohexen-1-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;deuterio(fluoro)methane;2-(dimethylamino)acetic acid;2-(dimethylamino)-1-[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;methane;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for 8-(cyclohexen-1-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;deuterio(fluoro)methane;2-(dimethylamino)acetic acid;2-(dimethylamino)-1-[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;methane;2,2,2-trifluoroacetaldehyde is C.CN(C)CC(=O)N1CC=C(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.CN(C)CC(=O)O.Fc1ccc2c(c1CCc1ncc(C3=CCCCC3)c3nncn13)CCO2.O=CC(F)(F)F.[2H]CC.[2H]CF.

What is the InChIKey of 8-(cyclohexen-1-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;deuterio(fluoro)methane;2-(dimethylamino)acetic acid;2-(dimethylamino)-1-[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;methane;2,2,2-trifluoroacetaldehyde?

The InChIKey is VKZWUJMBEPNMSJ-WHACKLGWSA-N. The full InChI is InChI=1S/C24H27FN6O2.C21H21FN4O.C4H9NO2.C2HF3O.C2H6.CH3F.CH4/c1-29(2)14-23(32)30-10-7-16(8-11-30)19-13-26-22(31-15-27-28-24(19)31)6-3-17-18-9-12-33-21(18)5-4-20(17)25;22-18-7-8-19-16(10-11-27-19)15(18)6-9-20-23-12-17(14-4-2-1-3-5-14)21-25-24-13-26(20)21;1-5(2)3-4(6)7;3-2(4,5)1-6;2*1-2;/h4-5,7,13,15H,3,6,8-12,14H2,1-2H3;4,7-8,12-13H,1-3,5-6,9-11H2;3H2,1-2H3,(H,6,7);1H;1-2H3;1H3;1H4/i;;;;2*1D;.

What are the key properties of 8-(cyclohexen-1-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;deuterio(fluoro)methane;2-(dimethylamino)acetic acid;2-(dimethylamino)-1-[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;methane;2,2,2-trifluoroacetaldehyde?

8-(cyclohexen-1-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;deuterio(fluoro)methane;2-(dimethylamino)acetic acid;2-(dimethylamino)-1-[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;methane;2,2,2-trifluoroacetaldehyde has a molecular weight of 1098.24 g/mol, XLogP of 8.73, 12 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(cyclohexen-1-yl)-5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;deuterio(fluoro)methane;2-(dimethylamino)acetic acid;2-(dimethylamino)-1-[4-[5-[2-(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone;methane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 161327838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161327838 — identifiers, structure, computed properties (public domain)

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