(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

C26H26ClF2N5O5 — CID 138517029

About (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

(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 (PubChem CID 138517029) has the molecular formula C26H26ClF2N5O5 and a molecular weight of 561.97 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 138517029
• Molecular Formula: C26H26ClF2N5O5
• Molecular Weight: 561.97 g/mol
• Exact Mass: 561.16
• IUPAC Name: (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
• SMILES: C/C(=N\C(=O)[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)[C@H]1O)N(C)C
• InChI: InChI=1S/C26H26ClF2N5O5/c1-13(33(2)3)30-25(36)24-22(35)21(23-19(38-24)12-37-26(39-23)14-7-5-4-6-8-14)34-11-18(31-32-34)15-9-16(28)20(27)17(29)10-15/h4-11,19,21-24,26,35H,12H2,1-3H3/b30-13+/t19-,21-,22-,23+,24-,26+/m1/s1
• InChIKey: LQHDCLDKANQTPY-YDBWMVBTSA-N
• XLogP: 3.17
• TPSA: 111.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.97
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C/C(=N\C(=O)[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](n2cc(-c3cc(F)c(Cl)c(F)c3)nn2)[C@H]1O)N(C)C.

What is the InChIKey of (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?

The InChIKey is LQHDCLDKANQTPY-YDBWMVBTSA-N. The full InChI is InChI=1S/C26H26ClF2N5O5/c1-13(33(2)3)30-25(36)24-22(35)21(23-19(38-24)12-37-26(39-23)14-7-5-4-6-8-14)34-11-18(31-32-34)15-9-16(28)20(27)17(29)10-15/h4-11,19,21-24,26,35H,12H2,1-3H3/b30-13+/t19-,21-,22-,23+,24-,26+/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 561.97 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 138517029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).