1-chloro-4-isocyanatobenzene;N-(4-chlorophenyl)-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-pyridine-1-carboxamide;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;methane;2,2,2-trifluoroacetaldehyde

C60H60Cl2F5N11O5 — CID 158447108

About 1-chloro-4-isocyanatobenzene;N-(4-chlorophenyl)-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-pyridine-1-carboxamide;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;methane;2,2,2-trifluoroacetaldehyde

1-chloro-4-isocyanatobenzene;N-(4-chlorophenyl)-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-pyridine-1-carboxamide;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;methane;2,2,2-trifluoroacetaldehyde (PubChem CID 158447108) has the molecular formula C60H60Cl2F5N11O5 and a molecular weight of 1182.11 g/mol. Its IUPAC name is 1-chloro-4-isocyanatobenzene;N-(4-chlorophenyl)-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-pyridine-1-carboxamide;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;methane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 1-chloro-4-isocyanatobenzene;N-(4-chlorophenyl)-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-pyridine-1-carboxamide;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;methane;2,2,2-trifluoroacetaldehyde
• PubChem CID: 158447108
• Molecular Formula: C60H60Cl2F5N11O5
• Molecular Weight: 1182.11 g/mol
• Exact Mass: 1180.41
• IUPAC Name: 1-chloro-4-isocyanatobenzene;N-(4-chlorophenyl)-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-pyridine-1-carboxamide;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;methane;2,2,2-trifluoroacetaldehyde
• SMILES: C.Fc1ccc2c(c1CCc1ncc(C3=CCCCC3)c3nncn13)CCO2.O=C(Nc1ccc(Cl)cc1)N1CC=C(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.O=C=Nc1ccc(Cl)cc1.O=CC(F)(F)F.[2H]CC
• InChI: InChI=1S/C27H24ClFN6O2.C21H21FN4O.C7H4ClNO.C2HF3O.C2H6.CH4/c28-18-1-3-19(4-2-18)32-27(36)34-12-9-17(10-13-34)22-15-30-25(35-16-31-33-26(22)35)8-5-20-21-11-14-37-24(21)7-6-23(20)29;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;8-6-1-3-7(4-2-6)9-5-10;3-2(4,5)1-6;1-2;/h1-4,6-7,9,15-16H,5,8,10-14H2,(H,32,36);4,7-8,12-13H,1-3,5-6,9-11H2;1-4H;1H;1-2H3;1H4/i;;;;1D
• InChIKey: HDNIAJQWTOWMHP-YGJXFZMTSA-N
• XLogP: 13.62
• TPSA: 183.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1182.11
LogP ≤ 5	13.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-isocyanatobenzene;N-(4-chlorophenyl)-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-pyridine-1-carboxamide;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;methane;2,2,2-trifluoroacetaldehyde?

The IUPAC name of 1-chloro-4-isocyanatobenzene;N-(4-chlorophenyl)-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-pyridine-1-carboxamide;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;methane;2,2,2-trifluoroacetaldehyde (CID 158447108) is 1-chloro-4-isocyanatobenzene;N-(4-chlorophenyl)-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-pyridine-1-carboxamide;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;methane;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for 1-chloro-4-isocyanatobenzene;N-(4-chlorophenyl)-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-pyridine-1-carboxamide;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;methane;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for 1-chloro-4-isocyanatobenzene;N-(4-chlorophenyl)-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-pyridine-1-carboxamide;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;methane;2,2,2-trifluoroacetaldehyde is C.Fc1ccc2c(c1CCc1ncc(C3=CCCCC3)c3nncn13)CCO2.O=C(Nc1ccc(Cl)cc1)N1CC=C(c2cnc(CCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.O=C=Nc1ccc(Cl)cc1.O=CC(F)(F)F.[2H]CC.

What is the InChIKey of 1-chloro-4-isocyanatobenzene;N-(4-chlorophenyl)-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-pyridine-1-carboxamide;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;methane;2,2,2-trifluoroacetaldehyde?

The InChIKey is HDNIAJQWTOWMHP-YGJXFZMTSA-N. The full InChI is InChI=1S/C27H24ClFN6O2.C21H21FN4O.C7H4ClNO.C2HF3O.C2H6.CH4/c28-18-1-3-19(4-2-18)32-27(36)34-12-9-17(10-13-34)22-15-30-25(35-16-31-33-26(22)35)8-5-20-21-11-14-37-24(21)7-6-23(20)29;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;8-6-1-3-7(4-2-6)9-5-10;3-2(4,5)1-6;1-2;/h1-4,6-7,9,15-16H,5,8,10-14H2,(H,32,36);4,7-8,12-13H,1-3,5-6,9-11H2;1-4H;1H;1-2H3;1H4/i;;;;1D;.

What are the key properties of 1-chloro-4-isocyanatobenzene;N-(4-chlorophenyl)-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-pyridine-1-carboxamide;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;methane;2,2,2-trifluoroacetaldehyde?

1-chloro-4-isocyanatobenzene;N-(4-chlorophenyl)-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-pyridine-1-carboxamide;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;methane;2,2,2-trifluoroacetaldehyde has a molecular weight of 1182.11 g/mol, XLogP of 13.62, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-4-isocyanatobenzene;N-(4-chlorophenyl)-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-pyridine-1-carboxamide;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;methane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158447108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).