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]-(1,3-oxazol-5-yl)methanone;methane;1,3-oxazole-5-carboxylic acid;2,2,2-trifluoroacetaldehyde

C55H59F6N11O8 — CID 158363824

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]-(1,3-oxazol-5-yl)methanone;methane;1,3-oxazole-5-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]-(1,3-oxazol-5-yl)methanone;methane;1,3-oxazole-5-carboxylic acid;2,2,2-trifluoroacetaldehyde (PubChem CID 158363824) has the molecular formula C55H59F6N11O8 and a molecular weight of 1118.15 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]-(1,3-oxazol-5-yl)methanone;methane;1,3-oxazole-5-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]-(1,3-oxazol-5-yl)methanone;methane;1,3-oxazole-5-carboxylic acid;2,2,2-trifluoroacetaldehyde
• PubChem CID: 158363824
• Molecular Formula: C55H59F6N11O8
• Molecular Weight: 1118.15 g/mol
• Exact Mass: 1117.46
• 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]-(1,3-oxazol-5-yl)methanone;methane;1,3-oxazole-5-carboxylic acid;2,2,2-trifluoroacetaldehyde
• SMILES: C.Fc1ccc2c(c1CCc1ncc(C3=CCCCC3)c3nncn13)CCO2.O=C(O)c1cnco1.O=C(c1cnco1)N1CC=C(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.O=CC(F)(F)F.[2H]CC.[2H]CF
• InChI: InChI=1S/C24H21FN6O3.C21H21FN4O.C4H3NO3.C2HF3O.C2H6.CH3F.CH4/c25-19-2-3-20-17(7-10-33-20)16(19)1-4-22-27-11-18(23-29-28-13-31(22)23)15-5-8-30(9-6-15)24(32)21-12-26-14-34-21;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;6-4(7)3-1-5-2-8-3;3-2(4,5)1-6;2*1-2;/h2-3,5,11-14H,1,4,6-10H2;4,7-8,12-13H,1-3,5-6,9-11H2;1-2H,(H,6,7);1H;1-2H3;1H3;1H4/i;;;;2*1D
• InChIKey: GTUBFHGDWJGBJS-WHACKLGWSA-N
• XLogP: 10.21
• TPSA: 231.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1118.15
LogP ≤ 5	10.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

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]-(1,3-oxazol-5-yl)methanone;methane;1,3-oxazole-5-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]-(1,3-oxazol-5-yl)methanone;methane;1,3-oxazole-5-carboxylic acid;2,2,2-trifluoroacetaldehyde (CID 158363824) 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]-(1,3-oxazol-5-yl)methanone;methane;1,3-oxazole-5-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]-(1,3-oxazol-5-yl)methanone;methane;1,3-oxazole-5-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]-(1,3-oxazol-5-yl)methanone;methane;1,3-oxazole-5-carboxylic acid;2,2,2-trifluoroacetaldehyde is C.Fc1ccc2c(c1CCc1ncc(C3=CCCCC3)c3nncn13)CCO2.O=C(O)c1cnco1.O=C(c1cnco1)N1CC=C(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.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]-(1,3-oxazol-5-yl)methanone;methane;1,3-oxazole-5-carboxylic acid;2,2,2-trifluoroacetaldehyde?

The InChIKey is GTUBFHGDWJGBJS-WHACKLGWSA-N. The full InChI is InChI=1S/C24H21FN6O3.C21H21FN4O.C4H3NO3.C2HF3O.C2H6.CH3F.CH4/c25-19-2-3-20-17(7-10-33-20)16(19)1-4-22-27-11-18(23-29-28-13-31(22)23)15-5-8-30(9-6-15)24(32)21-12-26-14-34-21;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;6-4(7)3-1-5-2-8-3;3-2(4,5)1-6;2*1-2;/h2-3,5,11-14H,1,4,6-10H2;4,7-8,12-13H,1-3,5-6,9-11H2;1-2H,(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;[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]-(1,3-oxazol-5-yl)methanone;methane;1,3-oxazole-5-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]-(1,3-oxazol-5-yl)methanone;methane;1,3-oxazole-5-carboxylic acid;2,2,2-trifluoroacetaldehyde has a molecular weight of 1118.15 g/mol, XLogP of 10.21, 10 rotatable bonds, 1 hydrogen bond donors, and 17 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]-(1,3-oxazol-5-yl)methanone;methane;1,3-oxazole-5-carboxylic acid;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158363824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).