2-[4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-N-[2-[[2-[4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxyacetyl]amino]ethyl]acetamide

C52H46Cl6F4N14O10 — CID 162695218

About 2-[4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-N-[2-[[2-[4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxyacetyl]amino]ethyl]acetamide

2-[4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-N-[2-[[2-[4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxyacetyl]amino]ethyl]acetamide (PubChem CID 162695218) has the molecular formula C52H46Cl6F4N14O10 and a molecular weight of 1315.74 g/mol. Its IUPAC name is 2-[4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-N-[2-[[2-[4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxyacetyl]amino]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-N-[2-[[2-[4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxyacetyl]amino]ethyl]acetamide
• PubChem CID: 162695218
• Molecular Formula: C52H46Cl6F4N14O10
• Molecular Weight: 1315.74 g/mol
• Exact Mass: 1312.16
• IUPAC Name: 2-[4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-N-[2-[[2-[4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxyacetyl]amino]ethyl]acetamide
• SMILES: Cc1nc(C2OC(CO)C(O)C(n3cc(-c4cc(F)c(Cl)c(F)c4)nn3)C2OCC(=O)NCCNC(=O)COC2C(c3nc(C)nn3-c3cc(Cl)ccc3Cl)OC(CO)C(O)C2n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)n(-c2cc(Cl)ccc2Cl)n1
• InChI: InChI=1S/C52H46Cl6F4N14O10/c1-21-65-51(75(69-21)35-13-25(53)3-5-27(35)55)49-47(43(45(81)37(17-77)85-49)73-15-33(67-71-73)23-9-29(59)41(57)30(60)10-23)83-19-39(79)63-7-8-64-40(80)20-84-48-44(74-16-34(68-72-74)24-11-31(61)42(58)32(62)12-24)46(82)38(18-78)86-50(48)52-66-22(2)70-76(52)36-14-26(54)4-6-28(36)56/h3-6,9-16,37-38,43-50,77-78,81-82H,7-8,17-20H2,1-2H3,(H,63,79)(H,64,80)
• InChIKey: DPGZIVCTYQIZPW-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 298.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1315.74
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-N-[2-[[2-[4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxyacetyl]amino]ethyl]acetamide?

The IUPAC name of 2-[4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-N-[2-[[2-[4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxyacetyl]amino]ethyl]acetamide (CID 162695218) is 2-[4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-N-[2-[[2-[4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxyacetyl]amino]ethyl]acetamide.

What is the SMILES notation for 2-[4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-N-[2-[[2-[4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxyacetyl]amino]ethyl]acetamide?

The canonical SMILES for 2-[4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-N-[2-[[2-[4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxyacetyl]amino]ethyl]acetamide is Cc1nc(C2OC(CO)C(O)C(n3cc(-c4cc(F)c(Cl)c(F)c4)nn3)C2OCC(=O)NCCNC(=O)COC2C(c3nc(C)nn3-c3cc(Cl)ccc3Cl)OC(CO)C(O)C2n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)n(-c2cc(Cl)ccc2Cl)n1.

What is the InChIKey of 2-[4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-N-[2-[[2-[4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxyacetyl]amino]ethyl]acetamide?

The InChIKey is DPGZIVCTYQIZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H46Cl6F4N14O10/c1-21-65-51(75(69-21)35-13-25(53)3-5-27(35)55)49-47(43(45(81)37(17-77)85-49)73-15-33(67-71-73)23-9-29(59)41(57)30(60)10-23)83-19-39(79)63-7-8-64-40(80)20-84-48-44(74-16-34(68-72-74)24-11-31(61)42(58)32(62)12-24)46(82)38(18-78)86-50(48)52-66-22(2)70-76(52)36-14-26(54)4-6-28(36)56/h3-6,9-16,37-38,43-50,77-78,81-82H,7-8,17-20H2,1-2H3,(H,63,79)(H,64,80).

What are the key properties of 2-[4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-N-[2-[[2-[4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxyacetyl]amino]ethyl]acetamide?

2-[4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-N-[2-[[2-[4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxyacetyl]amino]ethyl]acetamide has a molecular weight of 1315.74 g/mol, XLogP of 6.23, 19 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-N-[2-[[2-[4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxyacetyl]amino]ethyl]acetamide is sourced from PubChem (CID 162695218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).