N-[(2S)-1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-hydroxy-1-oxopropan-2-yl]cyclopropanesulfonamide;N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-N-methylcyclopropanesulfonamide;N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]morpholine-4-carboxamide

C64H85F9N10O10S2 — CID 158512322

About N-[(2S)-1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-hydroxy-1-oxopropan-2-yl]cyclopropanesulfonamide;N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-N-methylcyclopropanesulfonamide;N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]morpholine-4-carboxamide

N-[(2S)-1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-hydroxy-1-oxopropan-2-yl]cyclopropanesulfonamide;N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-N-methylcyclopropanesulfonamide;N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]morpholine-4-carboxamide (PubChem CID 158512322) has the molecular formula C64H85F9N10O10S2 and a molecular weight of 1389.56 g/mol. Its IUPAC name is N-[(2S)-1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-hydroxy-1-oxopropan-2-yl]cyclopropanesulfonamide;N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-N-methylcyclopropanesulfonamide;N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]morpholine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-hydroxy-1-oxopropan-2-yl]cyclopropanesulfonamide;N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-N-methylcyclopropanesulfonamide;N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]morpholine-4-carboxamide
• PubChem CID: 158512322
• Molecular Formula: C64H85F9N10O10S2
• Molecular Weight: 1389.56 g/mol
• Exact Mass: 1388.57
• IUPAC Name: N-[(2S)-1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-hydroxy-1-oxopropan-2-yl]cyclopropanesulfonamide;N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-N-methylcyclopropanesulfonamide;N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]morpholine-4-carboxamide
• SMILES: CN(CC(=O)N1[C@@H]2CC[C@H]1CC([C@H](N)Cc1cc(F)c(F)cc1F)C2)S(=O)(=O)C1CC1.N[C@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2C(=O)CNC(=O)N1CCOCC1.N[C@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2C(=O)[C@H](CO)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C22H29F3N4O3.C21H28F3N3O4S.C21H28F3N3O3S/c23-17-11-19(25)18(24)9-13(17)10-20(26)14-7-15-1-2-16(8-14)29(15)21(30)12-27-22(31)28-3-5-32-6-4-28;22-16-9-18(24)17(23)7-11(16)8-19(25)12-5-13-1-2-14(6-12)27(13)21(29)20(10-28)26-32(30,31)15-3-4-15;1-26(31(29,30)16-4-5-16)11-21(28)27-14-2-3-15(27)7-13(6-14)20(25)9-12-8-18(23)19(24)10-17(12)22/h9,11,14-16,20H,1-8,10,12,26H2,(H,27,31);7,9,12-15,19-20,26,28H,1-6,8,10,25H2;8,10,13-16,20H,2-7,9,11,25H2,1H3/t14?,15-,16+,20-;12?,13-,14+,19-,20+;13?,14-,15+,20-/m111/s1
• InChIKey: HLFDMUMFLQKZJW-UEKQKDIBSA-N
• XLogP: 5.14
• TPSA: 284.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1389.56
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-hydroxy-1-oxopropan-2-yl]cyclopropanesulfonamide;N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-N-methylcyclopropanesulfonamide;N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]morpholine-4-carboxamide?

The IUPAC name of N-[(2S)-1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-hydroxy-1-oxopropan-2-yl]cyclopropanesulfonamide;N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-N-methylcyclopropanesulfonamide;N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]morpholine-4-carboxamide (CID 158512322) is N-[(2S)-1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-hydroxy-1-oxopropan-2-yl]cyclopropanesulfonamide;N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-N-methylcyclopropanesulfonamide;N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]morpholine-4-carboxamide.

What is the SMILES notation for N-[(2S)-1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-hydroxy-1-oxopropan-2-yl]cyclopropanesulfonamide;N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-N-methylcyclopropanesulfonamide;N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]morpholine-4-carboxamide?

The canonical SMILES for N-[(2S)-1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-hydroxy-1-oxopropan-2-yl]cyclopropanesulfonamide;N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-N-methylcyclopropanesulfonamide;N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]morpholine-4-carboxamide is CN(CC(=O)N1[C@@H]2CC[C@H]1CC([C@H](N)Cc1cc(F)c(F)cc1F)C2)S(=O)(=O)C1CC1.N[C@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2C(=O)CNC(=O)N1CCOCC1.N[C@H](Cc1cc(F)c(F)cc1F)C1C[C@H]2CC[C@@H](C1)N2C(=O)[C@H](CO)NS(=O)(=O)C1CC1.

What is the InChIKey of N-[(2S)-1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-hydroxy-1-oxopropan-2-yl]cyclopropanesulfonamide;N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-N-methylcyclopropanesulfonamide;N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]morpholine-4-carboxamide?

The InChIKey is HLFDMUMFLQKZJW-UEKQKDIBSA-N. The full InChI is InChI=1S/C22H29F3N4O3.C21H28F3N3O4S.C21H28F3N3O3S/c23-17-11-19(25)18(24)9-13(17)10-20(26)14-7-15-1-2-16(8-14)29(15)21(30)12-27-22(31)28-3-5-32-6-4-28;22-16-9-18(24)17(23)7-11(16)8-19(25)12-5-13-1-2-14(6-12)27(13)21(29)20(10-28)26-32(30,31)15-3-4-15;1-26(31(29,30)16-4-5-16)11-21(28)27-14-2-3-15(27)7-13(6-14)20(25)9-12-8-18(23)19(24)10-17(12)22/h9,11,14-16,20H,1-8,10,12,26H2,(H,27,31);7,9,12-15,19-20,26,28H,1-6,8,10,25H2;8,10,13-16,20H,2-7,9,11,25H2,1H3/t14?,15-,16+,20-;12?,13-,14+,19-,20+;13?,14-,15+,20-/m111/s1.

What are the key properties of N-[(2S)-1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-hydroxy-1-oxopropan-2-yl]cyclopropanesulfonamide;N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-N-methylcyclopropanesulfonamide;N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]morpholine-4-carboxamide?

N-[(2S)-1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-hydroxy-1-oxopropan-2-yl]cyclopropanesulfonamide;N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-N-methylcyclopropanesulfonamide;N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]morpholine-4-carboxamide has a molecular weight of 1389.56 g/mol, XLogP of 5.14, 20 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-hydroxy-1-oxopropan-2-yl]cyclopropanesulfonamide;N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-N-methylcyclopropanesulfonamide;N-[2-[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]morpholine-4-carboxamide is sourced from PubChem (CID 158512322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).