6-[(5-bromo-3-pyridinyl)sulfanyl]-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol

C26H20BrF3N4O4S — CID 166881730

IUPAC6-[(5-bromo-3-pyridinyl)sulfanyl]-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
SMILESOC1C(Sc2cncc(Br)c2)OC2COC(c3ccccc3)OC2C1n1cc(-c2cc(F)c(F)c(F)c2)nn1
InChIInChI=1S/C26H20BrF3N4O4S/c27-15-8-16(10-31-9-15)39-26-23(35)22(24-20(37-26)12-36-25(38-24)13-4-2-1-3-5-13)34-11-19(32-33-34)14-6-17(28)21(30)18(29)7-14/h1-11,20,22-26,35H,12H2
InChIKeyCRNYBBVTIVQKRX-UHFFFAOYSA-N
MW621.44 g/mol
LogP5.05
Rot. Bonds5

About 6-[(5-bromo-3-pyridinyl)sulfanyl]-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol

6-[(5-bromo-3-pyridinyl)sulfanyl]-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol (PubChem CID 166881730) has the molecular formula C26H20BrF3N4O4S and a molecular weight of 621.44 g/mol. Its IUPAC name is 6-[(5-bromo-3-pyridinyl)sulfanyl]-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol.

Molecular Properties

Compound Name6-[(5-bromo-3-pyridinyl)sulfanyl]-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
PubChem CID166881730
Molecular FormulaC26H20BrF3N4O4S
Molecular Weight621.44 g/mol
Exact Mass620.03
IUPAC Name6-[(5-bromo-3-pyridinyl)sulfanyl]-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
SMILESOC1C(Sc2cncc(Br)c2)OC2COC(c3ccccc3)OC2C1n1cc(-c2cc(F)c(F)c(F)c2)nn1
InChIInChI=1S/C26H20BrF3N4O4S/c27-15-8-16(10-31-9-15)39-26-23(35)22(24-20(37-26)12-36-25(38-24)13-4-2-1-3-5-13)34-11-19(32-33-34)14-6-17(28)21(30)18(29)7-14/h1-11,20,22-26,35H,12H2
InChIKeyCRNYBBVTIVQKRX-UHFFFAOYSA-N
XLogP5.05
TPSA91.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.44
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-bromo-3-pyridinyl)sulfanyl]-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
The IUPAC name of 6-[(5-bromo-3-pyridinyl)sulfanyl]-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol (CID 166881730) is 6-[(5-bromo-3-pyridinyl)sulfanyl]-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol.
What is the SMILES notation for 6-[(5-bromo-3-pyridinyl)sulfanyl]-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
The canonical SMILES for 6-[(5-bromo-3-pyridinyl)sulfanyl]-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol is OC1C(Sc2cncc(Br)c2)OC2COC(c3ccccc3)OC2C1n1cc(-c2cc(F)c(F)c(F)c2)nn1.
What is the InChIKey of 6-[(5-bromo-3-pyridinyl)sulfanyl]-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
The InChIKey is CRNYBBVTIVQKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrF3N4O4S/c27-15-8-16(10-31-9-15)39-26-23(35)22(24-20(37-26)12-36-25(38-24)13-4-2-1-3-5-13)34-11-19(32-33-34)14-6-17(28)21(30)18(29)7-14/h1-11,20,22-26,35H,12H2.
What are the key properties of 6-[(5-bromo-3-pyridinyl)sulfanyl]-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?
6-[(5-bromo-3-pyridinyl)sulfanyl]-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol has a molecular weight of 621.44 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-bromo-3-pyridinyl)sulfanyl]-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol is sourced from PubChem (CID 166881730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).