[8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] N-[2-[[8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate

C66H54Cl6F4N14O10 — CID 162695242

About [8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] N-[2-[[8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate

[8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] N-[2-[[8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 162695242) has the molecular formula C66H54Cl6F4N14O10 and a molecular weight of 1491.96 g/mol. Its IUPAC name is [8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] N-[2-[[8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] N-[2-[[8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate
• PubChem CID: 162695242
• Molecular Formula: C66H54Cl6F4N14O10
• Molecular Weight: 1491.96 g/mol
• Exact Mass: 1488.22
• IUPAC Name: [8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] N-[2-[[8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate
• SMILES: Cc1nc(C2OC3COC(c4ccccc4)OC3C(n3cc(-c4cc(F)c(Cl)c(F)c4)nn3)C2OC(=O)N(C)CCN(C)C(=O)OC2C(c3nc(C)nn3-c3cc(Cl)ccc3Cl)OC3COC(c4ccccc4)OC3C2n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)n(-c2cc(Cl)ccc2Cl)n1
• InChI: InChI=1S/C66H54Cl6F4N14O10/c1-31-77-61(89(81-31)47-25-37(67)15-17-39(47)69)59-57(53(55-49(95-59)29-93-63(97-55)33-11-7-5-8-12-33)87-27-45(79-83-87)35-21-41(73)51(71)42(74)22-35)99-65(91)85(3)19-20-86(4)66(92)100-58-54(88-28-46(80-84-88)36-23-43(75)52(72)44(76)24-36)56-50(30-94-64(98-56)34-13-9-6-10-14-34)96-60(58)62-78-32(2)82-90(62)48-26-38(68)16-18-40(48)70/h5-18,21-28,49-50,53-60,63-64H,19-20,29-30H2,1-4H3
• InChIKey: FQEUGZMMSXGIIU-UHFFFAOYSA-N
• XLogP: 13.62
• TPSA: 237.30 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1491.96
LogP ≤ 5	13.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] N-[2-[[8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The IUPAC name of [8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] N-[2-[[8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate (CID 162695242) is [8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] N-[2-[[8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

What is the SMILES notation for [8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] N-[2-[[8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The canonical SMILES for [8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] N-[2-[[8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate is Cc1nc(C2OC3COC(c4ccccc4)OC3C(n3cc(-c4cc(F)c(Cl)c(F)c4)nn3)C2OC(=O)N(C)CCN(C)C(=O)OC2C(c3nc(C)nn3-c3cc(Cl)ccc3Cl)OC3COC(c4ccccc4)OC3C2n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)n(-c2cc(Cl)ccc2Cl)n1.

What is the InChIKey of [8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] N-[2-[[8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The InChIKey is FQEUGZMMSXGIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H54Cl6F4N14O10/c1-31-77-61(89(81-31)47-25-37(67)15-17-39(47)69)59-57(53(55-49(95-59)29-93-63(97-55)33-11-7-5-8-12-33)87-27-45(79-83-87)35-21-41(73)51(71)42(74)22-35)99-65(91)85(3)19-20-86(4)66(92)100-58-54(88-28-46(80-84-88)36-23-43(75)52(72)44(76)24-36)56-50(30-94-64(98-56)34-13-9-6-10-14-34)96-60(58)62-78-32(2)82-90(62)48-26-38(68)16-18-40(48)70/h5-18,21-28,49-50,53-60,63-64H,19-20,29-30H2,1-4H3.

What are the key properties of [8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] N-[2-[[8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

[8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] N-[2-[[8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 1491.96 g/mol, XLogP of 13.62, 15 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] N-[2-[[8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxycarbonyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 162695242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).