(3aR,7aR)-5-[[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methyl]-2,2-dimethyl-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridine;[(3R,4R)-3,4-dihydroxy-4-pyridin-2-ylpiperidin-1-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone

C45H52F6N4O11 — CID 157070179

About (3aR,7aR)-5-[[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methyl]-2,2-dimethyl-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridine;[(3R,4R)-3,4-dihydroxy-4-pyridin-2-ylpiperidin-1-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone

(3aR,7aR)-5-[[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methyl]-2,2-dimethyl-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridine;[(3R,4R)-3,4-dihydroxy-4-pyridin-2-ylpiperidin-1-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone (PubChem CID 157070179) has the molecular formula C45H52F6N4O11 and a molecular weight of 938.92 g/mol. Its IUPAC name is (3aR,7aR)-5-[[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methyl]-2,2-dimethyl-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridine;[(3R,4R)-3,4-dihydroxy-4-pyridin-2-ylpiperidin-1-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone.

Molecular Properties

• Compound Name: (3aR,7aR)-5-[[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methyl]-2,2-dimethyl-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridine;[(3R,4R)-3,4-dihydroxy-4-pyridin-2-ylpiperidin-1-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone
• PubChem CID: 157070179
• Molecular Formula: C45H52F6N4O11
• Molecular Weight: 938.92 g/mol
• Exact Mass: 938.35
• IUPAC Name: (3aR,7aR)-5-[[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methyl]-2,2-dimethyl-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridine;[(3R,4R)-3,4-dihydroxy-4-pyridin-2-ylpiperidin-1-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone
• SMILES: COc1cc(C(=O)N2CC[C@@](O)(c3ccccn3)[C@H](O)C2)ccc1OCCOC(F)(F)F.COc1cc(CN2CC[C@]3(c4ccccn4)OC(C)(C)O[C@@H]3C2)ccc1OCCOC(F)(F)F
• InChI: InChI=1S/C24H29F3N2O5.C21H23F3N2O6/c1-22(2)33-21-16-29(11-9-23(21,34-22)20-6-4-5-10-28-20)15-17-7-8-18(19(14-17)30-3)31-12-13-32-24(25,26)27;1-30-16-12-14(5-6-15(16)31-10-11-32-21(22,23)24)19(28)26-9-7-20(29,18(27)13-26)17-4-2-3-8-25-17/h4-8,10,14,21H,9,11-13,15-16H2,1-3H3;2-6,8,12,18,27,29H,7,9-11,13H2,1H3/t21-,23-;18-,20-/m11/s1
• InChIKey: ACIKKBOFPXJPPM-KDPKTPMFSA-N
• XLogP: 6.36
• TPSA: 163.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.92
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-5-[[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methyl]-2,2-dimethyl-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridine;[(3R,4R)-3,4-dihydroxy-4-pyridin-2-ylpiperidin-1-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone?

The IUPAC name of (3aR,7aR)-5-[[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methyl]-2,2-dimethyl-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridine;[(3R,4R)-3,4-dihydroxy-4-pyridin-2-ylpiperidin-1-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone (CID 157070179) is (3aR,7aR)-5-[[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methyl]-2,2-dimethyl-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridine;[(3R,4R)-3,4-dihydroxy-4-pyridin-2-ylpiperidin-1-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone.

What is the SMILES notation for (3aR,7aR)-5-[[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methyl]-2,2-dimethyl-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridine;[(3R,4R)-3,4-dihydroxy-4-pyridin-2-ylpiperidin-1-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone?

The canonical SMILES for (3aR,7aR)-5-[[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methyl]-2,2-dimethyl-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridine;[(3R,4R)-3,4-dihydroxy-4-pyridin-2-ylpiperidin-1-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone is COc1cc(C(=O)N2CC[C@@](O)(c3ccccn3)[C@H](O)C2)ccc1OCCOC(F)(F)F.COc1cc(CN2CC[C@]3(c4ccccn4)OC(C)(C)O[C@@H]3C2)ccc1OCCOC(F)(F)F.

What is the InChIKey of (3aR,7aR)-5-[[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methyl]-2,2-dimethyl-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridine;[(3R,4R)-3,4-dihydroxy-4-pyridin-2-ylpiperidin-1-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone?

The InChIKey is ACIKKBOFPXJPPM-KDPKTPMFSA-N. The full InChI is InChI=1S/C24H29F3N2O5.C21H23F3N2O6/c1-22(2)33-21-16-29(11-9-23(21,34-22)20-6-4-5-10-28-20)15-17-7-8-18(19(14-17)30-3)31-12-13-32-24(25,26)27;1-30-16-12-14(5-6-15(16)31-10-11-32-21(22,23)24)19(28)26-9-7-20(29,18(27)13-26)17-4-2-3-8-25-17/h4-8,10,14,21H,9,11-13,15-16H2,1-3H3;2-6,8,12,18,27,29H,7,9-11,13H2,1H3/t21-,23-;18-,20-/m11/s1.

What are the key properties of (3aR,7aR)-5-[[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methyl]-2,2-dimethyl-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridine;[(3R,4R)-3,4-dihydroxy-4-pyridin-2-ylpiperidin-1-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone?

(3aR,7aR)-5-[[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methyl]-2,2-dimethyl-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridine;[(3R,4R)-3,4-dihydroxy-4-pyridin-2-ylpiperidin-1-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone has a molecular weight of 938.92 g/mol, XLogP of 6.36, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,7aR)-5-[[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methyl]-2,2-dimethyl-7a-pyridin-2-yl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridine;[(3R,4R)-3,4-dihydroxy-4-pyridin-2-ylpiperidin-1-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone is sourced from PubChem (CID 157070179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).