(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-ol

C31H23Cl2F5N6O4 — CID 175183334

IUPAC(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-ol
SMILESCc1nc(C2OC3COC(c4ccccc4)O[C@@H]3C(n3cc(-c4cc(F)c(Cl)c(F)c4)nn3)C2O)n(-c2cc(Cl)ccc2C(F)(F)F)n1
InChIInChI=1S/C31H23Cl2F5N6O4/c1-14-39-29(44(41-14)22-11-17(32)7-8-18(22)31(36,37)38)28-26(45)25(27-23(47-28)13-46-30(48-27)15-5-3-2-4-6-15)43-12-21(40-42-43)16-9-19(34)24(33)20(35)10-16/h2-12,23,25-28,30,45H,13H2,1H3/t23?,25?,26?,27-,28?,30?/m0/s1
InChIKeyDXGWZYSUOONXSP-ZJQZIECSSA-N
MW709.46 g/mol
LogP6.59
Rot. Bonds5

About (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-ol

(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-ol (PubChem CID 175183334) has the molecular formula C31H23Cl2F5N6O4 and a molecular weight of 709.46 g/mol. Its IUPAC name is (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-ol.

Molecular Properties

Compound Name(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-ol
PubChem CID175183334
Molecular FormulaC31H23Cl2F5N6O4
Molecular Weight709.46 g/mol
Exact Mass708.11
IUPAC Name(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-ol
SMILESCc1nc(C2OC3COC(c4ccccc4)O[C@@H]3C(n3cc(-c4cc(F)c(Cl)c(F)c4)nn3)C2O)n(-c2cc(Cl)ccc2C(F)(F)F)n1
InChIInChI=1S/C31H23Cl2F5N6O4/c1-14-39-29(44(41-14)22-11-17(32)7-8-18(22)31(36,37)38)28-26(45)25(27-23(47-28)13-46-30(48-27)15-5-3-2-4-6-15)43-12-21(40-42-43)16-9-19(34)24(33)20(35)10-16/h2-12,23,25-28,30,45H,13H2,1H3/t23?,25?,26?,27-,28?,30?/m0/s1
InChIKeyDXGWZYSUOONXSP-ZJQZIECSSA-N
XLogP6.59
TPSA109.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.46
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (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-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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-ol?
The IUPAC name of (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-ol (CID 175183334) is (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-ol.
What is the SMILES notation for (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-ol?
The canonical SMILES for (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-ol is Cc1nc(C2OC3COC(c4ccccc4)O[C@@H]3C(n3cc(-c4cc(F)c(Cl)c(F)c4)nn3)C2O)n(-c2cc(Cl)ccc2C(F)(F)F)n1.
What is the InChIKey of (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-ol?
The InChIKey is DXGWZYSUOONXSP-ZJQZIECSSA-N. The full InChI is InChI=1S/C31H23Cl2F5N6O4/c1-14-39-29(44(41-14)22-11-17(32)7-8-18(22)31(36,37)38)28-26(45)25(27-23(47-28)13-46-30(48-27)15-5-3-2-4-6-15)43-12-21(40-42-43)16-9-19(34)24(33)20(35)10-16/h2-12,23,25-28,30,45H,13H2,1H3/t23?,25?,26?,27-,28?,30?/m0/s1.
What are the key properties of (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-ol?
(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-ol has a molecular weight of 709.46 g/mol, XLogP of 6.59, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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-ol is sourced from PubChem (CID 175183334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).