N-[[3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]methyl]benzamide;3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-N-benzyl-3-oxopropanamide;1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-morpholin-4-ylpropane-1,3-dione

C77H86F9N9O7 — CID 158610194

About N-[[3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]methyl]benzamide;3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-N-benzyl-3-oxopropanamide;1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-morpholin-4-ylpropane-1,3-dione

N-[[3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]methyl]benzamide;3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-N-benzyl-3-oxopropanamide;1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-morpholin-4-ylpropane-1,3-dione (PubChem CID 158610194) has the molecular formula C77H86F9N9O7 and a molecular weight of 1420.57 g/mol. Its IUPAC name is N-[[3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]methyl]benzamide;3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-N-benzyl-3-oxopropanamide;1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-morpholin-4-ylpropane-1,3-dione.

Molecular Properties

• Compound Name: N-[[3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]methyl]benzamide;3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-N-benzyl-3-oxopropanamide;1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-morpholin-4-ylpropane-1,3-dione
• PubChem CID: 158610194
• Molecular Formula: C77H86F9N9O7
• Molecular Weight: 1420.57 g/mol
• Exact Mass: 1419.65
• IUPAC Name: N-[[3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]methyl]benzamide;3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-N-benzyl-3-oxopropanamide;1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-morpholin-4-ylpropane-1,3-dione
• SMILES: N[C@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2C(=O)CC(=O)N1CCOCC1.N[C@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2C(=O)CC(=O)NCc1ccccc1.N[C@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2C(=O)c1cccc(CNC(=O)c2ccccc2)c1
• InChI: InChI=1S/C30H30F3N3O2.C25H28F3N3O2.C22H28F3N3O3/c31-25-16-27(33)26(32)14-21(25)15-28(34)22-12-23-9-10-24(13-22)36(23)30(38)20-8-4-5-18(11-20)17-35-29(37)19-6-2-1-3-7-19;26-20-12-22(28)21(27)10-16(20)11-23(29)17-8-18-6-7-19(9-17)31(18)25(33)13-24(32)30-14-15-4-2-1-3-5-15;23-17-11-19(25)18(24)9-13(17)10-20(26)14-7-15-1-2-16(8-14)28(15)22(30)12-21(29)27-3-5-31-6-4-27/h1-8,11,14,16,22-24,28H,9-10,12-13,15,17,34H2,(H,35,37);1-5,10,12,17-19,23H,6-9,11,13-14,29H2,(H,30,32);9,11,14-16,20H,1-8,10,12,26H2/t22?,23-,24+,28-;17?,18-,19+,23-;14?,15-,16+,20-/m111/s1
• InChIKey: HWSYHHFJBKZWLI-GTWMIPSESA-N
• XLogP: 10.43
• TPSA: 226.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1420.57
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]methyl]benzamide;3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-N-benzyl-3-oxopropanamide;1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-morpholin-4-ylpropane-1,3-dione?

The IUPAC name of N-[[3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]methyl]benzamide;3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-N-benzyl-3-oxopropanamide;1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-morpholin-4-ylpropane-1,3-dione (CID 158610194) is N-[[3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]methyl]benzamide;3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-N-benzyl-3-oxopropanamide;1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-morpholin-4-ylpropane-1,3-dione.

What is the SMILES notation for N-[[3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]methyl]benzamide;3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-N-benzyl-3-oxopropanamide;1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-morpholin-4-ylpropane-1,3-dione?

The canonical SMILES for N-[[3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]methyl]benzamide;3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-N-benzyl-3-oxopropanamide;1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-morpholin-4-ylpropane-1,3-dione is N[C@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2C(=O)CC(=O)N1CCOCC1.N[C@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2C(=O)CC(=O)NCc1ccccc1.N[C@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2C(=O)c1cccc(CNC(=O)c2ccccc2)c1.

What is the InChIKey of N-[[3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]methyl]benzamide;3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-N-benzyl-3-oxopropanamide;1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-morpholin-4-ylpropane-1,3-dione?

The InChIKey is HWSYHHFJBKZWLI-GTWMIPSESA-N. The full InChI is InChI=1S/C30H30F3N3O2.C25H28F3N3O2.C22H28F3N3O3/c31-25-16-27(33)26(32)14-21(25)15-28(34)22-12-23-9-10-24(13-22)36(23)30(38)20-8-4-5-18(11-20)17-35-29(37)19-6-2-1-3-7-19;26-20-12-22(28)21(27)10-16(20)11-23(29)17-8-18-6-7-19(9-17)31(18)25(33)13-24(32)30-14-15-4-2-1-3-5-15;23-17-11-19(25)18(24)9-13(17)10-20(26)14-7-15-1-2-16(8-14)28(15)22(30)12-21(29)27-3-5-31-6-4-27/h1-8,11,14,16,22-24,28H,9-10,12-13,15,17,34H2,(H,35,37);1-5,10,12,17-19,23H,6-9,11,13-14,29H2,(H,30,32);9,11,14-16,20H,1-8,10,12,26H2/t22?,23-,24+,28-;17?,18-,19+,23-;14?,15-,16+,20-/m111/s1.

What are the key properties of N-[[3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]methyl]benzamide;3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-N-benzyl-3-oxopropanamide;1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-morpholin-4-ylpropane-1,3-dione?

N-[[3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]methyl]benzamide;3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-N-benzyl-3-oxopropanamide;1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-morpholin-4-ylpropane-1,3-dione has a molecular weight of 1420.57 g/mol, XLogP of 10.43, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]methyl]benzamide;3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-N-benzyl-3-oxopropanamide;1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-morpholin-4-ylpropane-1,3-dione is sourced from PubChem (CID 158610194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).