1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylsulfonylethanone;(1S,5R)-3-[(2R)-1-[(R)-tert-butylsulfinyl]-3-(2,4,5-trifluorophenyl)propan-2-yl]-8-azabicyclo[3.2.1]octane;1-[(1S,5R)-3-[(2R)-1-[(R)-tert-butylsulfinyl]-3-(2,4,5-trifluorophenyl)propan-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylsulfonylethanone

C67H93F9N6O10S4 — CID 159685820

About 1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylsulfonylethanone;(1S,5R)-3-[(2R)-1-[(R)-tert-butylsulfinyl]-3-(2,4,5-trifluorophenyl)propan-2-yl]-8-azabicyclo[3.2.1]octane;1-[(1S,5R)-3-[(2R)-1-[(R)-tert-butylsulfinyl]-3-(2,4,5-trifluorophenyl)propan-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylsulfonylethanone

1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylsulfonylethanone;(1S,5R)-3-[(2R)-1-[(R)-tert-butylsulfinyl]-3-(2,4,5-trifluorophenyl)propan-2-yl]-8-azabicyclo[3.2.1]octane;1-[(1S,5R)-3-[(2R)-1-[(R)-tert-butylsulfinyl]-3-(2,4,5-trifluorophenyl)propan-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylsulfonylethanone (PubChem CID 159685820) has the molecular formula C67H93F9N6O10S4 and a molecular weight of 1441.76 g/mol. Its IUPAC name is 1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylsulfonylethanone;(1S,5R)-3-[(2R)-1-[(R)-tert-butylsulfinyl]-3-(2,4,5-trifluorophenyl)propan-2-yl]-8-azabicyclo[3.2.1]octane;1-[(1S,5R)-3-[(2R)-1-[(R)-tert-butylsulfinyl]-3-(2,4,5-trifluorophenyl)propan-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylsulfonylethanone.

Molecular Properties

• Compound Name: 1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylsulfonylethanone;(1S,5R)-3-[(2R)-1-[(R)-tert-butylsulfinyl]-3-(2,4,5-trifluorophenyl)propan-2-yl]-8-azabicyclo[3.2.1]octane;1-[(1S,5R)-3-[(2R)-1-[(R)-tert-butylsulfinyl]-3-(2,4,5-trifluorophenyl)propan-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylsulfonylethanone
• PubChem CID: 159685820
• Molecular Formula: C67H93F9N6O10S4
• Molecular Weight: 1441.76 g/mol
• Exact Mass: 1440.57
• IUPAC Name: 1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylsulfonylethanone;(1S,5R)-3-[(2R)-1-[(R)-tert-butylsulfinyl]-3-(2,4,5-trifluorophenyl)propan-2-yl]-8-azabicyclo[3.2.1]octane;1-[(1S,5R)-3-[(2R)-1-[(R)-tert-butylsulfinyl]-3-(2,4,5-trifluorophenyl)propan-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylsulfonylethanone
• SMILES: CC(C)(C)[S@](=O)C[C@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2.CC(C)(C)[S@](=O)C[C@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2C(=O)CS(=O)(=O)N1CCOCC1.N[C@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2C(=O)CS(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C26H37F3N2O5S2.C21H28F3N3O4S.C20H28F3NOS/c1-26(2,3)37(33)15-19(10-18-13-23(28)24(29)14-22(18)27)17-11-20-4-5-21(12-17)31(20)25(32)16-38(34,35)30-6-8-36-9-7-30;22-17-11-19(24)18(23)9-13(17)10-20(25)14-7-15-1-2-16(8-14)27(15)21(28)12-32(29,30)26-3-5-31-6-4-26;1-20(2,3)26(25)11-14(12-7-15-4-5-16(8-12)24-15)6-13-9-18(22)19(23)10-17(13)21/h13-14,17,19-21H,4-12,15-16H2,1-3H3;9,11,14-16,20H,1-8,10,12,25H2;9-10,12,14-16,24H,4-8,11H2,1-3H3/t17?,19-,20-,21+,37+;14?,15-,16+,20-;12?,14-,15-,16+,26+/m010/s1
• InChIKey: MVTWNVUKPLHBEO-FCVCBHKQSA-N
• XLogP: 8.99
• TPSA: 206.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1441.76
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylsulfonylethanone;(1S,5R)-3-[(2R)-1-[(R)-tert-butylsulfinyl]-3-(2,4,5-trifluorophenyl)propan-2-yl]-8-azabicyclo[3.2.1]octane;1-[(1S,5R)-3-[(2R)-1-[(R)-tert-butylsulfinyl]-3-(2,4,5-trifluorophenyl)propan-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylsulfonylethanone?

The IUPAC name of 1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylsulfonylethanone;(1S,5R)-3-[(2R)-1-[(R)-tert-butylsulfinyl]-3-(2,4,5-trifluorophenyl)propan-2-yl]-8-azabicyclo[3.2.1]octane;1-[(1S,5R)-3-[(2R)-1-[(R)-tert-butylsulfinyl]-3-(2,4,5-trifluorophenyl)propan-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylsulfonylethanone (CID 159685820) is 1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylsulfonylethanone;(1S,5R)-3-[(2R)-1-[(R)-tert-butylsulfinyl]-3-(2,4,5-trifluorophenyl)propan-2-yl]-8-azabicyclo[3.2.1]octane;1-[(1S,5R)-3-[(2R)-1-[(R)-tert-butylsulfinyl]-3-(2,4,5-trifluorophenyl)propan-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylsulfonylethanone.

What is the SMILES notation for 1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylsulfonylethanone;(1S,5R)-3-[(2R)-1-[(R)-tert-butylsulfinyl]-3-(2,4,5-trifluorophenyl)propan-2-yl]-8-azabicyclo[3.2.1]octane;1-[(1S,5R)-3-[(2R)-1-[(R)-tert-butylsulfinyl]-3-(2,4,5-trifluorophenyl)propan-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylsulfonylethanone?

The canonical SMILES for 1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylsulfonylethanone;(1S,5R)-3-[(2R)-1-[(R)-tert-butylsulfinyl]-3-(2,4,5-trifluorophenyl)propan-2-yl]-8-azabicyclo[3.2.1]octane;1-[(1S,5R)-3-[(2R)-1-[(R)-tert-butylsulfinyl]-3-(2,4,5-trifluorophenyl)propan-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylsulfonylethanone is CC(C)(C)[S@](=O)C[C@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2.CC(C)(C)[S@](=O)C[C@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2C(=O)CS(=O)(=O)N1CCOCC1.N[C@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2C(=O)CS(=O)(=O)N1CCOCC1.

What is the InChIKey of 1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylsulfonylethanone;(1S,5R)-3-[(2R)-1-[(R)-tert-butylsulfinyl]-3-(2,4,5-trifluorophenyl)propan-2-yl]-8-azabicyclo[3.2.1]octane;1-[(1S,5R)-3-[(2R)-1-[(R)-tert-butylsulfinyl]-3-(2,4,5-trifluorophenyl)propan-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylsulfonylethanone?

The InChIKey is MVTWNVUKPLHBEO-FCVCBHKQSA-N. The full InChI is InChI=1S/C26H37F3N2O5S2.C21H28F3N3O4S.C20H28F3NOS/c1-26(2,3)37(33)15-19(10-18-13-23(28)24(29)14-22(18)27)17-11-20-4-5-21(12-17)31(20)25(32)16-38(34,35)30-6-8-36-9-7-30;22-17-11-19(24)18(23)9-13(17)10-20(25)14-7-15-1-2-16(8-14)27(15)21(28)12-32(29,30)26-3-5-31-6-4-26;1-20(2,3)26(25)11-14(12-7-15-4-5-16(8-12)24-15)6-13-9-18(22)19(23)10-17(13)21/h13-14,17,19-21H,4-12,15-16H2,1-3H3;9,11,14-16,20H,1-8,10,12,25H2;9-10,12,14-16,24H,4-8,11H2,1-3H3/t17?,19-,20-,21+,37+;14?,15-,16+,20-;12?,14-,15-,16+,26+/m010/s1.

What are the key properties of 1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylsulfonylethanone;(1S,5R)-3-[(2R)-1-[(R)-tert-butylsulfinyl]-3-(2,4,5-trifluorophenyl)propan-2-yl]-8-azabicyclo[3.2.1]octane;1-[(1S,5R)-3-[(2R)-1-[(R)-tert-butylsulfinyl]-3-(2,4,5-trifluorophenyl)propan-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylsulfonylethanone?

1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylsulfonylethanone;(1S,5R)-3-[(2R)-1-[(R)-tert-butylsulfinyl]-3-(2,4,5-trifluorophenyl)propan-2-yl]-8-azabicyclo[3.2.1]octane;1-[(1S,5R)-3-[(2R)-1-[(R)-tert-butylsulfinyl]-3-(2,4,5-trifluorophenyl)propan-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylsulfonylethanone has a molecular weight of 1441.76 g/mol, XLogP of 8.99, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylsulfonylethanone;(1S,5R)-3-[(2R)-1-[(R)-tert-butylsulfinyl]-3-(2,4,5-trifluorophenyl)propan-2-yl]-8-azabicyclo[3.2.1]octane;1-[(1S,5R)-3-[(2R)-1-[(R)-tert-butylsulfinyl]-3-(2,4,5-trifluorophenyl)propan-2-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-morpholin-4-ylsulfonylethanone is sourced from PubChem (CID 159685820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).