1-[[(4aR,6S,7R,8R,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-[5-chloro-2-(trifluoromethyl)phenyl]-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]oxy]ethanol

C33H27Cl2F5N6O5 — CID 175849855

About 1-[[(4aR,6S,7R,8R,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-[5-chloro-2-(trifluoromethyl)phenyl]-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]oxy]ethanol

1-[[(4aR,6S,7R,8R,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-[5-chloro-2-(trifluoromethyl)phenyl]-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]oxy]ethanol (PubChem CID 175849855) has the molecular formula C33H27Cl2F5N6O5 and a molecular weight of 753.51 g/mol. Its IUPAC name is 1-[[(4aR,6S,7R,8R,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-[5-chloro-2-(trifluoromethyl)phenyl]-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]oxy]ethanol.

Molecular Properties

• Compound Name: 1-[[(4aR,6S,7R,8R,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-[5-chloro-2-(trifluoromethyl)phenyl]-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]oxy]ethanol
• PubChem CID: 175849855
• Molecular Formula: C33H27Cl2F5N6O5
• Molecular Weight: 753.51 g/mol
• Exact Mass: 752.13
• IUPAC Name: 1-[[(4aR,6S,7R,8R,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-[5-chloro-2-(trifluoromethyl)phenyl]-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]oxy]ethanol
• SMILES: Cc1nc([C@@H]2O[C@@H]3COC(c4ccccc4)O[C@@H]3[C@H](n3cc(-c4cc(F)c(Cl)c(F)c4)nn3)[C@H]2OC(C)O)n(-c2cc(Cl)ccc2C(F)(F)F)n1
• InChI: InChI=1S/C33H27Cl2F5N6O5/c1-15-41-31(46(43-15)24-12-19(34)8-9-20(24)33(38,39)40)30-29(49-16(2)47)27(28-25(50-30)14-48-32(51-28)17-6-4-3-5-7-17)45-13-23(42-44-45)18-10-21(36)26(35)22(37)11-18/h3-13,16,25,27-30,32,47H,14H2,1-2H3/t16?,25-,27+,28+,29-,30-,32?/m1/s1
• InChIKey: UJMNWPUNZCTQRP-BVORQRDASA-N
• XLogP: 6.96
• TPSA: 118.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	753.51
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[(4aR,6S,7R,8R,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-[5-chloro-2-(trifluoromethyl)phenyl]-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]oxy]ethanol?

The IUPAC name of 1-[[(4aR,6S,7R,8R,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-[5-chloro-2-(trifluoromethyl)phenyl]-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]oxy]ethanol (CID 175849855) is 1-[[(4aR,6S,7R,8R,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-[5-chloro-2-(trifluoromethyl)phenyl]-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]oxy]ethanol.

What is the SMILES notation for 1-[[(4aR,6S,7R,8R,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-[5-chloro-2-(trifluoromethyl)phenyl]-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]oxy]ethanol?

The canonical SMILES for 1-[[(4aR,6S,7R,8R,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-[5-chloro-2-(trifluoromethyl)phenyl]-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]oxy]ethanol is Cc1nc([C@@H]2O[C@@H]3COC(c4ccccc4)O[C@@H]3[C@H](n3cc(-c4cc(F)c(Cl)c(F)c4)nn3)[C@H]2OC(C)O)n(-c2cc(Cl)ccc2C(F)(F)F)n1.

What is the InChIKey of 1-[[(4aR,6S,7R,8R,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-[5-chloro-2-(trifluoromethyl)phenyl]-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]oxy]ethanol?

The InChIKey is UJMNWPUNZCTQRP-BVORQRDASA-N. The full InChI is InChI=1S/C33H27Cl2F5N6O5/c1-15-41-31(46(43-15)24-12-19(34)8-9-20(24)33(38,39)40)30-29(49-16(2)47)27(28-25(50-30)14-48-32(51-28)17-6-4-3-5-7-17)45-13-23(42-44-45)18-10-21(36)26(35)22(37)11-18/h3-13,16,25,27-30,32,47H,14H2,1-2H3/t16?,25-,27+,28+,29-,30-,32?/m1/s1.

What are the key properties of 1-[[(4aR,6S,7R,8R,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-[5-chloro-2-(trifluoromethyl)phenyl]-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]oxy]ethanol?

1-[[(4aR,6S,7R,8R,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-[5-chloro-2-(trifluoromethyl)phenyl]-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]oxy]ethanol has a molecular weight of 753.51 g/mol, XLogP of 6.96, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(4aR,6S,7R,8R,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-[5-chloro-2-(trifluoromethyl)phenyl]-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]oxy]ethanol is sourced from PubChem (CID 175849855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).