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;[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]-(oxan-4-yl)methanone;methane;oxane-4-carboxylic acid;2,2,2-trifluoroacetaldehyde

C₅₉H₇₃F₆N₉O₈ — CID 160679518

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;[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]-(oxan-4-yl)methanone;methane;oxane-4-carboxylic acid;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;[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]-(oxan-4-yl)methanone;methane;oxane-4-carboxylic acid;2,2,2-trifluoroacetaldehyde (PubChem CID 160679518) has the molecular formula C₅₉H₇₃F₆N₉O₈ and a molecular weight of 1152.29 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;[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]-(oxan-4-yl)methanone;methane;oxane-4-carboxylic acid;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;[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]-(oxan-4-yl)methanone;methane;oxane-4-carboxylic acid;2,2,2-trifluoroacetaldehyde
• PubChem CID: 160679518
• Molecular Formula: C₅₉H₇₃F₆N₉O₈
• Molecular Weight: 1152.29 g/mol
• Exact Mass: 1151.56
• 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;[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]-(oxan-4-yl)methanone;methane;oxane-4-carboxylic acid;2,2,2-trifluoroacetaldehyde
• SMILES: C.Fc1ccc2c(c1CCc1ncc(C3=CCCCC3)c3nncn13)CCO2.O=C(C1CCOCC1)N1CC=C(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.O=C(O)C1CCOCC1.O=CC(F)(F)F.[2H]CC.[2H]CF
• InChI: InChI=1S/C26H28FN5O3.C21H21FN4O.C6H10O3.C2HF3O.C2H6.CH3F.CH4/c27-22-2-3-23-20(9-14-35-23)19(22)1-4-24-28-15-21(25-30-29-16-32(24)25)17-5-10-31(11-6-17)26(33)18-7-12-34-13-8-18;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;7-6(8)5-1-3-9-4-2-5;3-2(4,5)1-6;2*1-2;/h2-3,5,15-16,18H,1,4,6-14H2;4,7-8,12-13H,1-3,5-6,9-11H2;5H,1-4H2,(H,7,8);1H;1-2H3;1H3;1H4/i;;;;2*1D
• InChIKey: RNYLKDMVDRVDOJ-WHACKLGWSA-N
• XLogP: 10.46
• TPSA: 197.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1152.29
LogP ≤ 5	10.46
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;[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]-(oxan-4-yl)methanone;methane;oxane-4-carboxylic acid;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;[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]-(oxan-4-yl)methanone;methane;oxane-4-carboxylic acid;2,2,2-trifluoroacetaldehyde (CID 160679518) 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;[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]-(oxan-4-yl)methanone;methane;oxane-4-carboxylic acid;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;[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]-(oxan-4-yl)methanone;methane;oxane-4-carboxylic acid;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;[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]-(oxan-4-yl)methanone;methane;oxane-4-carboxylic acid;2,2,2-trifluoroacetaldehyde is C.Fc1ccc2c(c1CCc1ncc(C3=CCCCC3)c3nncn13)CCO2.O=C(C1CCOCC1)N1CC=C(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.O=C(O)C1CCOCC1.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;[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]-(oxan-4-yl)methanone;methane;oxane-4-carboxylic acid;2,2,2-trifluoroacetaldehyde?

The InChIKey is RNYLKDMVDRVDOJ-WHACKLGWSA-N. The full InChI is InChI=1S/C26H28FN5O3.C21H21FN4O.C6H10O3.C2HF3O.C2H6.CH3F.CH4/c27-22-2-3-23-20(9-14-35-23)19(22)1-4-24-28-15-21(25-30-29-16-32(24)25)17-5-10-31(11-6-17)26(33)18-7-12-34-13-8-18;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;7-6(8)5-1-3-9-4-2-5;3-2(4,5)1-6;2*1-2;/h2-3,5,15-16,18H,1,4,6-14H2;4,7-8,12-13H,1-3,5-6,9-11H2;5H,1-4H2,(H,7,8);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;[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]-(oxan-4-yl)methanone;methane;oxane-4-carboxylic acid;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;[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]-(oxan-4-yl)methanone;methane;oxane-4-carboxylic acid;2,2,2-trifluoroacetaldehyde has a molecular weight of 1152.29 g/mol, XLogP of 10.46, 10 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;[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]-(oxan-4-yl)methanone;methane;oxane-4-carboxylic acid;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 160679518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 160679518 — identifiers, structure, computed properties (public domain)

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