(4aR,6R,7R,8R,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-N-[(1S,2R,3R)-3-[3-(3-fluorophenyl)-1,2,4-triazol-1-yl]-2-hydroxycyclohexyl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide

C37H37F2N7O6 — CID 157041257

About (4aR,6R,7R,8R,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-N-[(1S,2R,3R)-3-[3-(3-fluorophenyl)-1,2,4-triazol-1-yl]-2-hydroxycyclohexyl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide

(4aR,6R,7R,8R,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-N-[(1S,2R,3R)-3-[3-(3-fluorophenyl)-1,2,4-triazol-1-yl]-2-hydroxycyclohexyl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide (PubChem CID 157041257) has the molecular formula C37H37F2N7O6 and a molecular weight of 713.74 g/mol. Its IUPAC name is (4aR,6R,7R,8R,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-N-[(1S,2R,3R)-3-[3-(3-fluorophenyl)-1,2,4-triazol-1-yl]-2-hydroxycyclohexyl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide.

Molecular Properties

• Compound Name: (4aR,6R,7R,8R,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-N-[(1S,2R,3R)-3-[3-(3-fluorophenyl)-1,2,4-triazol-1-yl]-2-hydroxycyclohexyl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide
• PubChem CID: 157041257
• Molecular Formula: C37H37F2N7O6
• Molecular Weight: 713.74 g/mol
• Exact Mass: 713.28
• IUPAC Name: (4aR,6R,7R,8R,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-N-[(1S,2R,3R)-3-[3-(3-fluorophenyl)-1,2,4-triazol-1-yl]-2-hydroxycyclohexyl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide
• SMILES: CO[C@@H]1[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@H]2OC(c3ccccc3)OC[C@H]2O[C@H]1C(=O)N[C@H]1CCC[C@@H](n2cnc(-c3cccc(F)c3)n2)[C@@H]1O
• InChI: InChI=1S/C37H37F2N7O6/c1-49-33-30(45-18-27(42-44-45)22-10-5-12-24(38)16-22)32-29(19-50-37(52-32)21-8-3-2-4-9-21)51-34(33)36(48)41-26-14-7-15-28(31(26)47)46-20-40-35(43-46)23-11-6-13-25(39)17-23/h2-6,8-13,16-18,20,26,28-34,37,47H,7,14-15,19H2,1H3,(H,41,48)/t26-,28+,29+,30-,31+,32-,33+,34+,37?/m0/s1
• InChIKey: XDMJVQJKACMMEK-GRDSDKSASA-N
• XLogP: 4.19
• TPSA: 147.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.74
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (4aR,6R,7R,8R,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-N-[(1S,2R,3R)-3-[3-(3-fluorophenyl)-1,2,4-triazol-1-yl]-2-hydroxycyclohexyl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide?

The IUPAC name of (4aR,6R,7R,8R,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-N-[(1S,2R,3R)-3-[3-(3-fluorophenyl)-1,2,4-triazol-1-yl]-2-hydroxycyclohexyl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide (CID 157041257) is (4aR,6R,7R,8R,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-N-[(1S,2R,3R)-3-[3-(3-fluorophenyl)-1,2,4-triazol-1-yl]-2-hydroxycyclohexyl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide.

What is the SMILES notation for (4aR,6R,7R,8R,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-N-[(1S,2R,3R)-3-[3-(3-fluorophenyl)-1,2,4-triazol-1-yl]-2-hydroxycyclohexyl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide?

The canonical SMILES for (4aR,6R,7R,8R,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-N-[(1S,2R,3R)-3-[3-(3-fluorophenyl)-1,2,4-triazol-1-yl]-2-hydroxycyclohexyl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide is CO[C@@H]1[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@H]2OC(c3ccccc3)OC[C@H]2O[C@H]1C(=O)N[C@H]1CCC[C@@H](n2cnc(-c3cccc(F)c3)n2)[C@@H]1O.

What is the InChIKey of (4aR,6R,7R,8R,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-N-[(1S,2R,3R)-3-[3-(3-fluorophenyl)-1,2,4-triazol-1-yl]-2-hydroxycyclohexyl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide?

The InChIKey is XDMJVQJKACMMEK-GRDSDKSASA-N. The full InChI is InChI=1S/C37H37F2N7O6/c1-49-33-30(45-18-27(42-44-45)22-10-5-12-24(38)16-22)32-29(19-50-37(52-32)21-8-3-2-4-9-21)51-34(33)36(48)41-26-14-7-15-28(31(26)47)46-20-40-35(43-46)23-11-6-13-25(39)17-23/h2-6,8-13,16-18,20,26,28-34,37,47H,7,14-15,19H2,1H3,(H,41,48)/t26-,28+,29+,30-,31+,32-,33+,34+,37?/m0/s1.

What are the key properties of (4aR,6R,7R,8R,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-N-[(1S,2R,3R)-3-[3-(3-fluorophenyl)-1,2,4-triazol-1-yl]-2-hydroxycyclohexyl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide?

(4aR,6R,7R,8R,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-N-[(1S,2R,3R)-3-[3-(3-fluorophenyl)-1,2,4-triazol-1-yl]-2-hydroxycyclohexyl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide has a molecular weight of 713.74 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6R,7R,8R,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-N-[(1S,2R,3R)-3-[3-(3-fluorophenyl)-1,2,4-triazol-1-yl]-2-hydroxycyclohexyl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide is sourced from PubChem (CID 157041257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).