1-[(4aR,8R,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone

C23H20ClF2N3O4 — CID 155201759

IUPAC1-[(4aR,8R,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone
SMILESCC(=O)C1C[C@@H](n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)[C@H]2OC(c3ccccc3)OC[C@H]2O1
InChIInChI=1S/C23H20ClF2N3O4/c1-12(30)19-9-18(22-20(32-19)11-31-23(33-22)13-5-3-2-4-6-13)29-10-17(27-28-29)14-7-15(25)21(24)16(26)8-14/h2-8,10,18-20,22-23H,9,11H2,1H3/t18-,19?,20-,22-,23?/m1/s1
InChIKeyFRKMGXRYMBNGRX-STXPDUOUSA-N
MW475.88 g/mol
LogP4.28
Rot. Bonds4

About 1-[(4aR,8R,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone

1-[(4aR,8R,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone (PubChem CID 155201759) has the molecular formula C23H20ClF2N3O4 and a molecular weight of 475.88 g/mol. Its IUPAC name is 1-[(4aR,8R,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone.

Molecular Properties

Compound Name1-[(4aR,8R,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone
PubChem CID155201759
Molecular FormulaC23H20ClF2N3O4
Molecular Weight475.88 g/mol
Exact Mass475.11
IUPAC Name1-[(4aR,8R,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone
SMILESCC(=O)C1C[C@@H](n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)[C@H]2OC(c3ccccc3)OC[C@H]2O1
InChIInChI=1S/C23H20ClF2N3O4/c1-12(30)19-9-18(22-20(32-19)11-31-23(33-22)13-5-3-2-4-6-13)29-10-17(27-28-29)14-7-15(25)21(24)16(26)8-14/h2-8,10,18-20,22-23H,9,11H2,1H3/t18-,19?,20-,22-,23?/m1/s1
InChIKeyFRKMGXRYMBNGRX-STXPDUOUSA-N
XLogP4.28
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.88
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(4aR,8R,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone with MolForge

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Related Compounds

(2S,4aR,6R,8R,8aR)-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carbonyl chloride
CID 156682896
8-[4-(3-fluorophenyl)triazol-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
CID 155708987
methyl (4aR,6R,7R,8R,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate
CID 156682871
(2S,4aR,6R,7R,8R,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-N-[1-(dimethylamino)ethylidene]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide
CID 138517029
1-(2,3-dichlorophenyl)-3-methyl-5-[2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1,2,4-triazole
CID 142561547
1-[(6R,7S,8aR)-6-(3,4-dichlorophenyl)sulfanyl-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]-4-(4-chloro-3,5-difluorophenyl)triazole
CID 166047614
methyl (4aR,6R,7R,8R,8aR)-7-methoxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate
CID 142552200
ethyl 4-(2-methyl-1,3-benzothiazol-6-yl)-5-[2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1,2,4-triazole-3-carboxylate
CID 142552368
methyl (4aR,8R,8aR)-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxine-6-carboxylate
CID 138505866
methyl 2-[7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetate
CID 155005702
2-[5-[8-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-4-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]propan-2-ol
CID 142552404
(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

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8R,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone?
The IUPAC name of 1-[(4aR,8R,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone (CID 155201759) is 1-[(4aR,8R,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone.
What is the SMILES notation for 1-[(4aR,8R,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone?
The canonical SMILES for 1-[(4aR,8R,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone is CC(=O)C1C[C@@H](n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)[C@H]2OC(c3ccccc3)OC[C@H]2O1.
What is the InChIKey of 1-[(4aR,8R,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone?
The InChIKey is FRKMGXRYMBNGRX-STXPDUOUSA-N. The full InChI is InChI=1S/C23H20ClF2N3O4/c1-12(30)19-9-18(22-20(32-19)11-31-23(33-22)13-5-3-2-4-6-13)29-10-17(27-28-29)14-7-15(25)21(24)16(26)8-14/h2-8,10,18-20,22-23H,9,11H2,1H3/t18-,19?,20-,22-,23?/m1/s1.
What are the key properties of 1-[(4aR,8R,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone?
1-[(4aR,8R,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone has a molecular weight of 475.88 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8R,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]ethanone is sourced from PubChem (CID 155201759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).